(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide

C14H18ClN5O — CID 90988764

IUPAC(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H18ClN5O/c1-9(2)13(16)14(21)18-6-10-5-11(15)3-4-12(10)20-8-17-7-19-20/h3-5,7-9,13H,6,16H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyMRTHFYZOOAVAPT-ZDUSSCGKSA-N
MW307.79 g/mol
LogP1.52
Rot. Bonds5

About (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide

(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide (PubChem CID 90988764) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
PubChem CID90988764
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H18ClN5O/c1-9(2)13(16)14(21)18-6-10-5-11(15)3-4-12(10)20-8-17-7-19-20/h3-5,7-9,13H,6,16H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyMRTHFYZOOAVAPT-ZDUSSCGKSA-N
XLogP1.52
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
(1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154149
N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114854107
(2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79011417
(4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90701296
2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 62855749
2-[[(2S)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 86763496
1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole
CID 21023614
(2R)-2-naphthalen-2-yloxy-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 97136134
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate
CID 86763383
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide (CID 90988764) is (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide?
The InChIKey is MRTHFYZOOAVAPT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-9(2)13(16)14(21)18-6-10-5-11(15)3-4-12(10)20-8-17-7-19-20/h3-5,7-9,13H,6,16H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide?
(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide has a molecular weight of 307.79 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 90988764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).