N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide

C17H18N4O — CID 51562771

IUPACN-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2n[nH]nc2c1)c1ccc(C)cc1
InChIInChI=1S/C17H18N4O/c1-3-14(12-6-4-11(2)5-7-12)18-17(22)13-8-9-15-16(10-13)20-21-19-15/h4-10,14H,3H2,1-2H3,(H,18,22)(H,19,20,21)/t14-/m0/s1
InChIKeyUZJULOQYYQFIDC-AWEZNQCLSA-N
MW294.36 g/mol
LogP3.15
Rot. Bonds4

About N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide

N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide (PubChem CID 51562771) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide
PubChem CID51562771
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC NameN-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2n[nH]nc2c1)c1ccc(C)cc1
InChIInChI=1S/C17H18N4O/c1-3-14(12-6-4-11(2)5-7-12)18-17(22)13-8-9-15-16(10-13)20-21-19-15/h4-10,14H,3H2,1-2H3,(H,18,22)(H,19,20,21)/t14-/m0/s1
InChIKeyUZJULOQYYQFIDC-AWEZNQCLSA-N
XLogP3.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 841144
3-(dimethylamino)-N-[1-(4-methylphenyl)propyl]benzamide
CID 112766095
methyl 4-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]benzoate
CID 9297354
N-[1-(4-methylphenyl)propyl]-4-phenylbenzamide
CID 17328245
N-[1-(4-methylphenyl)propyl]-1H-pyrrole-3-carboxamide
CID 131929450
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922
N-[(1R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethyl]-2H-benzotriazole-5-carboxamide
CID 129359252
4-(dimethylamino)-N-[1-(4-methylphenyl)propyl]benzamide
CID 24543534
2,4,5-trimethyl-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 100710053
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
N-[1-(4-methylphenyl)propyl]-4-sulfamoylbenzamide
CID 24636412
4-(methoxymethyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 8624127

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide (CID 51562771) is N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide is CC[C@H](NC(=O)c1ccc2n[nH]nc2c1)c1ccc(C)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is UZJULOQYYQFIDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O/c1-3-14(12-6-4-11(2)5-7-12)18-17(22)13-8-9-15-16(10-13)20-21-19-15/h4-10,14H,3H2,1-2H3,(H,18,22)(H,19,20,21)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide?
N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 294.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 51562771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).