5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide

C25H21N5O2 — CID 86881454

IUPAC5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H21N5O2/c31-24(26-19-7-3-1-4-8-19)18-13-15-20(16-14-18)27-25(32)22-28-23(17-11-12-17)30(29-22)21-9-5-2-6-10-21/h1-10,13-17H,11-12H2,(H,26,31)(H,27,32)
InChIKeyJESHTFIUPSDQQE-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.65
Rot. Bonds6

About 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide

5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 86881454) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID86881454
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H21N5O2/c31-24(26-19-7-3-1-4-8-19)18-13-15-20(16-14-18)27-25(32)22-28-23(17-11-12-17)30(29-22)21-9-5-2-6-10-21/h1-10,13-17H,11-12H2,(H,26,31)(H,27,32)
InChIKeyJESHTFIUPSDQQE-UHFFFAOYSA-N
XLogP4.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 56823295
5-cyclopropyl-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881343
5-cyclopropyl-N-[4-(2-hydroxycyclohexyl)oxyphenyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86974251
5-cyclopropyl-1-phenyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 86940781
5-cyclopropyl-N-[(1-hydroxycyclopentyl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 111332085
[4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate
CID 86934045
5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 95159383
3-cyclopropyl-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-1-phenylpyrazole-5-carboxamide
CID 16557342
1-(4-chlorophenyl)-N-[4-(cyclopropylcarbamoyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 24587148
N-(3,4-dimethylphenyl)-5-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692529
N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881708
5-cyclopropyl-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86883841

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 86881454) is 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide is O=C(Nc1ccccc1)c1ccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JESHTFIUPSDQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c31-24(26-19-7-3-1-4-8-19)18-13-15-20(16-14-18)27-25(32)22-28-23(17-11-12-17)30(29-22)21-9-5-2-6-10-21/h1-10,13-17H,11-12H2,(H,26,31)(H,27,32).
What are the key properties of 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86881454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).