1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide

C16H19N7O — CID 25281033

IUPAC1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide
SMILESC[C@@H](Cn1cncn1)NC(=O)c1cn(CCc2ccccc2)nn1
InChIInChI=1S/C16H19N7O/c1-13(9-23-12-17-11-18-23)19-16(24)15-10-22(21-20-15)8-7-14-5-3-2-4-6-14/h2-6,10-13H,7-9H2,1H3,(H,19,24)/t13-/m0/s1
InChIKeyYGQWOVIGEGDSJG-ZDUSSCGKSA-N
MW325.38 g/mol
LogP0.93
Rot. Bonds7

About 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide

1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide (PubChem CID 25281033) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide
PubChem CID25281033
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide
SMILESC[C@@H](Cn1cncn1)NC(=O)c1cn(CCc2ccccc2)nn1
InChIInChI=1S/C16H19N7O/c1-13(9-23-12-17-11-18-23)19-16(24)15-10-22(21-20-15)8-7-14-5-3-2-4-6-14/h2-6,10-13H,7-9H2,1H3,(H,19,24)/t13-/m0/s1
InChIKeyYGQWOVIGEGDSJG-ZDUSSCGKSA-N
XLogP0.93
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzylamino)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 75394822
4-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]thiadiazole-5-carboxamide
CID 110226454
2-phenylmethoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 135104972
1-methyl-6-oxo-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-3-carboxamide
CID 75461996
2-phenyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]ethanesulfonamide
CID 95617417
2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
CID 45188566
3-hydroxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-2-carboxamide
CID 154805729
5-methyl-2-phenyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]furan-3-carboxamide
CID 45246576
3-phenoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]propanamide
CID 90651126
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868965
2-(4-methylphenyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
CID 56911423
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868966

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide?
The IUPAC name of 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide (CID 25281033) is 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide is C[C@@H](Cn1cncn1)NC(=O)c1cn(CCc2ccccc2)nn1.
What is the InChIKey of 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide?
The InChIKey is YGQWOVIGEGDSJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N7O/c1-13(9-23-12-17-11-18-23)19-16(24)15-10-22(21-20-15)8-7-14-5-3-2-4-6-14/h2-6,10-13H,7-9H2,1H3,(H,19,24)/t13-/m0/s1.
What are the key properties of 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide?
1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide has a molecular weight of 325.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 25281033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).