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

C13H16ClN5OS — CID 61178604

IUPAC(2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C13H16ClN5OS/c1-21-6-5-10(15)13(20)18-11-4-2-3-9(14)12(11)19-8-16-7-17-19/h2-4,7-8,10H,5-6,15H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyIRMDEIMZEWKOQN-JTQLQIEISA-N
MW325.83 g/mol
LogP1.94
Rot. Bonds6

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

(2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide (PubChem CID 61178604) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
PubChem CID61178604
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC Name(2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C13H16ClN5OS/c1-21-6-5-10(15)13(20)18-11-4-2-3-9(14)12(11)19-8-16-7-17-19/h2-4,7-8,10H,5-6,15H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyIRMDEIMZEWKOQN-JTQLQIEISA-N
XLogP1.94
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide
CID 61179964
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
3-(aminomethyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 81070411
(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)hexanamide
CID 107144309
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879
5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
(2R)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)pentanamide
CID 107568364
2-(2-aminoethoxy)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 79473828
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 55609950
(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide
CID 61179305
(2S)-2-amino-N-[2-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 103830798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide (CID 61178604) is (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is IRMDEIMZEWKOQN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-21-6-5-10(15)13(20)18-11-4-2-3-9(14)12(11)19-8-16-7-17-19/h2-4,7-8,10H,5-6,15H2,1H3,(H,18,20)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 325.83 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 61178604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).