(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide

C16H22N4O — CID 124846633

IUPAC(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide
SMILESCCCC[C@H](C)C(=O)Nc1ccccc1Cn1cncn1
InChIInChI=1S/C16H22N4O/c1-3-4-7-13(2)16(21)19-15-9-6-5-8-14(15)10-20-12-17-11-18-20/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyJBNKPCQNFIMRSC-ZDUSSCGKSA-N
MW286.38 g/mol
LogP3.09
Rot. Bonds7

About (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide

(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide (PubChem CID 124846633) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide
PubChem CID124846633
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide
SMILESCCCC[C@H](C)C(=O)Nc1ccccc1Cn1cncn1
InChIInChI=1S/C16H22N4O/c1-3-4-7-13(2)16(21)19-15-9-6-5-8-14(15)10-20-12-17-11-18-20/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyJBNKPCQNFIMRSC-ZDUSSCGKSA-N
XLogP3.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 55908667
2-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 42957266
2-(3-chlorophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 51121821
5-amino-2-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 104683976
N-(2-ethylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394811
3-(2-fluorophenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 87031833
(2S)-2-amino-N-[2-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 103830798
2-(2-bromo-4,5-diethoxyphenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55907363
N-[2-(bromomethyl)phenyl]-2-methylpentanamide
CID 114309617
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936
3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
CID 167807379
2,4-dichloro-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 47064609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide?
The IUPAC name of (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide (CID 124846633) is (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide.
What is the SMILES notation for (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide?
The canonical SMILES for (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide is CCCC[C@H](C)C(=O)Nc1ccccc1Cn1cncn1.
What is the InChIKey of (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide?
The InChIKey is JBNKPCQNFIMRSC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-4-7-13(2)16(21)19-15-9-6-5-8-14(15)10-20-12-17-11-18-20/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide?
(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide has a molecular weight of 286.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide is sourced from PubChem (CID 124846633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).