N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide

C18H19N5O — CID 97082837

IUPACN-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide
SMILESC[C@@H](CNC(=O)c1ccc(-n2ccnn2)cc1)Nc1ccccc1
InChIInChI=1S/C18H19N5O/c1-14(21-16-5-3-2-4-6-16)13-19-18(24)15-7-9-17(10-8-15)23-12-11-20-22-23/h2-12,14,21H,13H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeyCTIXLMRFCBBZFC-AWEZNQCLSA-N
MW321.38 g/mol
LogP2.50
Rot. Bonds6

About N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide

N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide (PubChem CID 97082837) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide
PubChem CID97082837
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC NameN-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide
SMILESC[C@@H](CNC(=O)c1ccc(-n2ccnn2)cc1)Nc1ccccc1
InChIInChI=1S/C18H19N5O/c1-14(21-16-5-3-2-4-6-16)13-19-18(24)15-7-9-17(10-8-15)23-12-11-20-22-23/h2-12,14,21H,13H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeyCTIXLMRFCBBZFC-AWEZNQCLSA-N
XLogP2.50
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-anilinopropyl]-2-pyrazol-1-ylbenzamide
CID 95787834
N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline
CID 86787554
N-(4-hydroxy-1-methylcyclohexyl)-4-(triazol-1-yl)benzamide
CID 166280881
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[3-(triazol-1-yl)phenyl]benzamide
CID 97025472
(2S)-2-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 97081236
2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122078901
N-(3-hydroxy-2-methylpropyl)-4-pyrazol-1-ylbenzamide
CID 65031869
N-[(2R)-2-hydroxy-4,4-dimethylpentyl]-3-(triazol-1-yl)benzamide
CID 99816184
N-[(2S)-2-hydroxy-4,4-dimethylpentyl]-3-(triazol-1-yl)benzamide
CID 99816183
2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
CID 135367151
1-(2-hydroxypropyl)-1-propan-2-yl-3-[4-(triazol-1-yl)phenyl]urea
CID 111969731
1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea
CID 10519663

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide?
The IUPAC name of N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide (CID 97082837) is N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide?
The canonical SMILES for N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide is C[C@@H](CNC(=O)c1ccc(-n2ccnn2)cc1)Nc1ccccc1.
What is the InChIKey of N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide?
The InChIKey is CTIXLMRFCBBZFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N5O/c1-14(21-16-5-3-2-4-6-16)13-19-18(24)15-7-9-17(10-8-15)23-12-11-20-22-23/h2-12,14,21H,13H2,1H3,(H,19,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide?
N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide has a molecular weight of 321.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 97082837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).