(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide

C11H12ClN5OS — CID 7977493

IUPAC(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESC[C@H](Sc1nncn1N)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H12ClN5OS/c1-7(19-11-16-14-6-17(11)13)10(18)15-9-4-2-3-8(12)5-9/h2-7H,13H2,1H3,(H,15,18)/t7-/m0/s1
InChIKeyVWVAJOWETLSSME-ZETCQYMHSA-N
MW297.77 g/mol
LogP1.76
Rot. Bonds4

About (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide

(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide (PubChem CID 7977493) has the molecular formula C11H12ClN5OS and a molecular weight of 297.77 g/mol. Its IUPAC name is (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
PubChem CID7977493
Molecular FormulaC11H12ClN5OS
Molecular Weight297.77 g/mol
Exact Mass297.05
IUPAC Name(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESC[C@H](Sc1nncn1N)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H12ClN5OS/c1-7(19-11-16-14-6-17(11)13)10(18)15-9-4-2-3-8(12)5-9/h2-7H,13H2,1H3,(H,15,18)/t7-/m0/s1
InChIKeyVWVAJOWETLSSME-ZETCQYMHSA-N
XLogP1.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7352391
(2R)-N-(3-chlorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257593
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 21000004
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 7977944
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 21000012
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 7743336
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3167410
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743321
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
(2S)-N-(3-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7473969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide (CID 7977493) is (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide is C[C@H](Sc1nncn1N)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The InChIKey is VWVAJOWETLSSME-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClN5OS/c1-7(19-11-16-14-6-17(11)13)10(18)15-9-4-2-3-8(12)5-9/h2-7H,13H2,1H3,(H,15,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide has a molecular weight of 297.77 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 7977493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).