hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate

C35H50N10O8 — CID 159612167

IUPAChydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate
SMILESCc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.NN.O
InChIInChI=1S/C20H25N3O5.C15H19N5O2.H4N2.H2O/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)22-13-7-11(3)6-12(8-13)15-17-9-20(19-15)5-4-14(21)18-16;1-2;/h6-10,12-14H,11H2,1-5H3;4-10H,16H2,1-3H3,(H,18,21);1-2H2;1H2/b7-6-;5-4-;;
InChIKeyBHHIBVBNCFWWKE-PYWUXJIPSA-N
MW738.85 g/mol
LogP3.34
Rot. Bonds12

About hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate

hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate (PubChem CID 159612167) has the molecular formula C35H50N10O8 and a molecular weight of 738.85 g/mol. Its IUPAC name is hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate.

Molecular Properties

Compound Namehydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate
PubChem CID159612167
Molecular FormulaC35H50N10O8
Molecular Weight738.85 g/mol
Exact Mass738.38
IUPAC Namehydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate
SMILESCc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.NN.O
InChIInChI=1S/C20H25N3O5.C15H19N5O2.H4N2.H2O/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)22-13-7-11(3)6-12(8-13)15-17-9-20(19-15)5-4-14(21)18-16;1-2;/h6-10,12-14H,11H2,1-5H3;4-10H,16H2,1-3H3,(H,18,21);1-2H2;1H2/b7-6-;5-4-;;
InChIKeyBHHIBVBNCFWWKE-PYWUXJIPSA-N
XLogP3.34
TPSA271.14 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
The IUPAC name of hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate (CID 159612167) is hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate.
What is the SMILES notation for hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
The canonical SMILES for hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate is Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.NN.O.
What is the InChIKey of hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
The InChIKey is BHHIBVBNCFWWKE-PYWUXJIPSA-N. The full InChI is InChI=1S/C20H25N3O5.C15H19N5O2.H4N2.H2O/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)22-13-7-11(3)6-12(8-13)15-17-9-20(19-15)5-4-14(21)18-16;1-2;/h6-10,12-14H,11H2,1-5H3;4-10H,16H2,1-3H3,(H,18,21);1-2H2;1H2/b7-6-;5-4-;;.
What are the key properties of hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate has a molecular weight of 738.85 g/mol, XLogP of 3.34, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hydrazine;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate is sourced from PubChem (CID 159612167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).