2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide

C20H22N6O2 — CID 46456875

IUPAC2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2cnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-14(2)23-20(28)24-16-10-8-15(9-11-16)12-21-19(27)18-13-22-26(25-18)17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,21,27)(H2,23,24,28)
InChIKeyVORULGSUYWOSES-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.73
Rot. Bonds6

About 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide

2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide (PubChem CID 46456875) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide
PubChem CID46456875
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2cnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-14(2)23-20(28)24-16-10-8-15(9-11-16)12-21-19(27)18-13-22-26(25-18)17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,21,27)(H2,23,24,28)
InChIKeyVORULGSUYWOSES-UHFFFAOYSA-N
XLogP2.73
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
CID 9400525
2-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 134036061
1-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 86986258
N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
CID 63253686
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
5-methyl-1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 46456405
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
CID 51128129
N-pentan-2-yl-2-phenyltriazole-4-carboxamide
CID 18189508
2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119730363
1-(4-fluorophenyl)-5-propan-2-yl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 46456579
1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110961673
2-amino-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide;hydrochloride
CID 119293088

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide (CID 46456875) is 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide is CC(C)NC(=O)Nc1ccc(CNC(=O)c2cnn(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is VORULGSUYWOSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14(2)23-20(28)24-16-10-8-15(9-11-16)12-21-19(27)18-13-22-26(25-18)17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,21,27)(H2,23,24,28).
What are the key properties of 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide?
2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 46456875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).