(2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid

C16H22N4O2 — CID 120511749

IUPAC(2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(-n2cncn2)c(C)c1)C(=O)O
InChIInChI=1S/C16H22N4O2/c1-3-4-5-14(16(21)22)18-9-13-6-7-15(12(2)8-13)20-11-17-10-19-20/h6-8,10-11,14,18H,3-5,9H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyVIIVKQWCXOWUHI-AWEZNQCLSA-N
MW302.38 g/mol
LogP2.31
Rot. Bonds8

About (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid

(2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid (PubChem CID 120511749) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid
PubChem CID120511749
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(-n2cncn2)c(C)c1)C(=O)O
InChIInChI=1S/C16H22N4O2/c1-3-4-5-14(16(21)22)18-9-13-6-7-15(12(2)8-13)20-11-17-10-19-20/h6-8,10-11,14,18H,3-5,9H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyVIIVKQWCXOWUHI-AWEZNQCLSA-N
XLogP2.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
4-methyl-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]pentan-1-ol
CID 111469214
(3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol
CID 111467278
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
(2S)-2-[(1-methylbenzimidazol-5-yl)methylamino]hexanoic acid
CID 120511687
(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 119364166
5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
CID 126772202
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 86804409
1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-2-phenylpropan-2-ol
CID 111466866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid (CID 120511749) is (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid is CCCC[C@H](NCc1ccc(-n2cncn2)c(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid?
The InChIKey is VIIVKQWCXOWUHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-4-5-14(16(21)22)18-9-13-6-7-15(12(2)8-13)20-11-17-10-19-20/h6-8,10-11,14,18H,3-5,9H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid?
(2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid has a molecular weight of 302.38 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 120511749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).