[4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate

C25H26N4O3 — CID 86934045

IUPAC[4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(Oc1ccc(NC(=O)C2CCCCC2)cc1)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C25H26N4O3/c30-24(18-7-3-1-4-8-18)26-19-13-15-21(16-14-19)32-25(31)22-27-23(17-11-12-17)29(28-22)20-9-5-2-6-10-20/h2,5-6,9-10,13-18H,1,3-4,7-8,11-12H2,(H,26,30)
InChIKeyVZBCAXKYMSDRFF-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.88
Rot. Bonds6

About [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate

[4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate (PubChem CID 86934045) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate
PubChem CID86934045
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name[4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(Oc1ccc(NC(=O)C2CCCCC2)cc1)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C25H26N4O3/c30-24(18-7-3-1-4-8-18)26-19-13-15-21(16-14-19)32-25(31)22-27-23(17-11-12-17)29(28-22)20-9-5-2-6-10-20/h2,5-6,9-10,13-18H,1,3-4,7-8,11-12H2,(H,26,30)
InChIKeyVZBCAXKYMSDRFF-UHFFFAOYSA-N
XLogP4.88
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-N-[4-(2-hydroxycyclohexyl)oxyphenyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86974251
N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 56823295
(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 95157198
5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881343
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
[4-(cyclopropanecarbonylamino)phenyl] 2-(cyclopentanecarbonylamino)acetate
CID 56805893
5-cyclopropyl-N-[(1-hydroxycyclopentyl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 111332085
N-(4-pyridin-2-yloxyphenyl)cyclopentanecarboxamide
CID 154837427
[4-(cyclopropanecarbonylamino)phenyl] cyclopropanecarboxylate
CID 11601220
5-cyclopropyl-N-[3-[(4-methoxyphenyl)methoxy]propyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86883578
[4-(cyclohexanecarbonylamino)phenyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoate
CID 86934059

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate (CID 86934045) is [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate is O=C(Oc1ccc(NC(=O)C2CCCCC2)cc1)c1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is VZBCAXKYMSDRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-24(18-7-3-1-4-8-18)26-19-13-15-21(16-14-19)32-25(31)22-27-23(17-11-12-17)29(28-22)20-9-5-2-6-10-20/h2,5-6,9-10,13-18H,1,3-4,7-8,11-12H2,(H,26,30).
What are the key properties of [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate?
[4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 86934045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).