methane;(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

C41H55ClN6O10 — CID 157475656

About methane;(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

methane;(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 (PubChem CID 157475656) has the molecular formula C41H55ClN6O10 and a molecular weight of 827.38 g/mol. Its IUPAC name is methane;(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.

Molecular Properties

• Compound Name: methane;(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
• PubChem CID: 157475656
• Molecular Formula: C41H55ClN6O10
• Molecular Weight: 827.38 g/mol
• Exact Mass: 826.37
• IUPAC Name: methane;(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
• SMILES: C.CC(C)COC(=O)Cl.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
• InChI: InChI=1S/C20H25N3O5.C15H17N3O3.C5H9ClO2.CH4/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)15-16-9-18(17-15)5-4-14(19)20;1-4(2)3-8-5(6)7;/h6-10,12-14H,11H2,1-5H3;4-10H,1-3H3,(H,19,20);4H,3H2,1-2H3;1H4/b7-6-;5-4-
• InChIKey: BVOFWNPOBQGAKU-PYWUXJIPSA-N
• XLogP: 9.10
• TPSA: 196.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.38
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;(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?

The IUPAC name of methane;(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 (CID 157475656) is methane;(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.

What is the SMILES notation for methane;(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?

The canonical SMILES for methane;(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 is C.CC(C)COC(=O)Cl.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.

What is the InChIKey of methane;(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?

The InChIKey is BVOFWNPOBQGAKU-PYWUXJIPSA-N. The full InChI is InChI=1S/C20H25N3O5.C15H17N3O3.C5H9ClO2.CH4/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)15-16-9-18(17-15)5-4-14(19)20;1-4(2)3-8-5(6)7;/h6-10,12-14H,11H2,1-5H3;4-10H,1-3H3,(H,19,20);4H,3H2,1-2H3;1H4/b7-6-;5-4-;;.

What are the key properties of methane;(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?

methane;(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 has a molecular weight of 827.38 g/mol, XLogP of 9.10, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(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 is sourced from PubChem (CID 157475656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).