(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane

C70H85Cl6N14O13P — CID 158669437

IUPAC(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane
SMILESCC(C)COC(=O)Cl.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C#N)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(N)=O)n2)c1.ClP(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C20H25N3O5.C15H18N4O2.C15H16N4O.C15H17N3O3.C5H9ClO2.Cl5P/c1-13(2)11-26-20(25)28-18(24)6-7-23-12-21-19(22-23)16-8-15(5)9-17(10-16)27-14(3)4;1-10(2)21-13-7-11(3)6-12(8-13)15-17-9-19(18-15)5-4-14(16)20;1-11(2)20-14-8-12(3)7-13(9-14)15-17-10-19(18-15)6-4-5-16;1-10(2)21-13-7-11(3)6-12(8-13)15-16-9-18(17-15)5-4-14(19)20;1-4(2)3-8-5(6)7;1-6(2,3,4)5/h6-10,12-14H,11H2,1-5H3;4-10H,1-3H3,(H2,16,20);4,6-11H,1-3H3;4-10H,1-3H3,(H,19,20);4H,3H2,1-2H3;/b7-6-;5-4-;6-4-;5-4-;;
InChIKeyIDTOVIOOEMCVMK-JTMXJRTGSA-N
MW1574.23 g/mol
LogP17.80
Rot. Bonds23

About (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane

(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane (PubChem CID 158669437) has the molecular formula C70H85Cl6N14O13P and a molecular weight of 1574.23 g/mol. Its IUPAC name is (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane.

Molecular Properties

Compound Name(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane
PubChem CID158669437
Molecular FormulaC70H85Cl6N14O13P
Molecular Weight1574.23 g/mol
Exact Mass1570.43
IUPAC Name(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane
SMILESCC(C)COC(=O)Cl.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C#N)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(N)=O)n2)c1.ClP(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C20H25N3O5.C15H18N4O2.C15H16N4O.C15H17N3O3.C5H9ClO2.Cl5P/c1-13(2)11-26-20(25)28-18(24)6-7-23-12-21-19(22-23)16-8-15(5)9-17(10-16)27-14(3)4;1-10(2)21-13-7-11(3)6-12(8-13)15-17-9-19(18-15)5-4-14(16)20;1-11(2)20-14-8-12(3)7-13(9-14)15-17-10-19(18-15)6-4-5-16;1-10(2)21-13-7-11(3)6-12(8-13)15-16-9-18(17-15)5-4-14(19)20;1-4(2)3-8-5(6)7;1-6(2,3,4)5/h6-10,12-14H,11H2,1-5H3;4-10H,1-3H3,(H2,16,20);4,6-11H,1-3H3;4-10H,1-3H3,(H,19,20);4H,3H2,1-2H3;/b7-6-;5-4-;6-4-;5-4-;;
InChIKeyIDTOVIOOEMCVMK-JTMXJRTGSA-N
XLogP17.80
TPSA342.84 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.23
LogP ≤ 517.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane?
The IUPAC name of (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane (CID 158669437) is (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane.
What is the SMILES notation for (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane?
The canonical SMILES for (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane is CC(C)COC(=O)Cl.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C#N)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(N)=O)n2)c1.ClP(Cl)(Cl)(Cl)Cl.
What is the InChIKey of (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane?
The InChIKey is IDTOVIOOEMCVMK-JTMXJRTGSA-N. The full InChI is InChI=1S/C20H25N3O5.C15H18N4O2.C15H16N4O.C15H17N3O3.C5H9ClO2.Cl5P/c1-13(2)11-26-20(25)28-18(24)6-7-23-12-21-19(22-23)16-8-15(5)9-17(10-16)27-14(3)4;1-10(2)21-13-7-11(3)6-12(8-13)15-17-9-19(18-15)5-4-14(16)20;1-11(2)20-14-8-12(3)7-13(9-14)15-17-10-19(18-15)6-4-5-16;1-10(2)21-13-7-11(3)6-12(8-13)15-16-9-18(17-15)5-4-14(19)20;1-4(2)3-8-5(6)7;1-6(2,3,4)5/h6-10,12-14H,11H2,1-5H3;4-10H,1-3H3,(H2,16,20);4,6-11H,1-3H3;4-10H,1-3H3,(H,19,20);4H,3H2,1-2H3;/b7-6-;5-4-;6-4-;5-4-;;.
What are the key properties of (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane?
(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane has a molecular weight of 1574.23 g/mol, XLogP of 17.80, 23 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enenitrile;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;pentachloro-λ5-phosphane is sourced from PubChem (CID 158669437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).