(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide

C14H18N4O — CID 94221424

IUPAC(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C14H18N4O/c1-3-11(2)13(19)16-14-15-10-18(17-14)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,19)/t11-/m0/s1
InChIKeyUYJYVMSZQSSJQI-NSHDSACASA-N
MW258.32 g/mol
LogP2.31
Rot. Bonds5

About (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide

(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide (PubChem CID 94221424) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
PubChem CID94221424
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C14H18N4O/c1-3-11(2)13(19)16-14-15-10-18(17-14)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,19)/t11-/m0/s1
InChIKeyUYJYVMSZQSSJQI-NSHDSACASA-N
XLogP2.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-phenylphenoxy)propanamide
CID 55855875
1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506267
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
CID 56823510
(2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
CID 95597485
2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487691
N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide
CID 56548285
2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride
CID 119760835
3-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19570481
N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide
CID 4867026
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 19568656
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(2,6-dichlorophenyl)acetamide
CID 47059896

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide?
The IUPAC name of (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide (CID 94221424) is (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide.
What is the SMILES notation for (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide?
The canonical SMILES for (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide is CC[C@H](C)C(=O)Nc1ncn(Cc2ccccc2)n1.
What is the InChIKey of (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide?
The InChIKey is UYJYVMSZQSSJQI-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O/c1-3-11(2)13(19)16-14-15-10-18(17-14)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,19)/t11-/m0/s1.
What are the key properties of (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide?
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide has a molecular weight of 258.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide is sourced from PubChem (CID 94221424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).