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

C20H17N5O — CID 56823295

IUPACN-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESN#CCc1ccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H17N5O/c21-13-12-14-6-10-16(11-7-14)22-20(26)18-23-19(15-8-9-15)25(24-18)17-4-2-1-3-5-17/h1-7,10-11,15H,8-9,12H2,(H,22,26)
InChIKeyXNZWJGHLEQDWDJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.46
Rot. Bonds5

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

N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 56823295) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID56823295
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC NameN-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESN#CCc1ccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H17N5O/c21-13-12-14-6-10-16(11-7-14)22-20(26)18-23-19(15-8-9-15)25(24-18)17-4-2-1-3-5-17/h1-7,10-11,15H,8-9,12H2,(H,22,26)
InChIKeyXNZWJGHLEQDWDJ-UHFFFAOYSA-N
XLogP3.46
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 86881454
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
N-[4-(cyanomethyl)phenyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27163514
5-cyclopropyl-N-[(1-hydroxycyclopentyl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 111332085
5-cyclopropyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881405
5-cyclopropyl-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86883841
5-cyclopropyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881682
N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9260919
[4-(cyclohexanecarbonylamino)phenyl] 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylate
CID 86934045
N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881708

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide (CID 56823295) is N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide is N#CCc1ccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is XNZWJGHLEQDWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c21-13-12-14-6-10-16(11-7-14)22-20(26)18-23-19(15-8-9-15)25(24-18)17-4-2-1-3-5-17/h1-7,10-11,15H,8-9,12H2,(H,22,26).
What are the key properties of N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide?
N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 56823295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).