(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid

C15H17ClN4O2S — CID 102149063

IUPAC(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid
SMILESC=CCn1c(-c2ccccc2Cl)nn([C@@H](C)[C@H](N)C(=O)O)c1=S
InChIInChI=1S/C15H17ClN4O2S/c1-3-8-19-13(10-6-4-5-7-11(10)16)18-20(15(19)23)9(2)12(17)14(21)22/h3-7,9,12H,1,8,17H2,2H3,(H,21,22)/t9-,12-/m0/s1
InChIKeyKKFXXSLXGWVCJO-CABZTGNLSA-N
MW352.85 g/mol
LogP2.89
Rot. Bonds6

About (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid

(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid (PubChem CID 102149063) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid
PubChem CID102149063
Molecular FormulaC15H17ClN4O2S
Molecular Weight352.85 g/mol
Exact Mass352.08
IUPAC Name(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid
SMILESC=CCn1c(-c2ccccc2Cl)nn([C@@H](C)[C@H](N)C(=O)O)c1=S
InChIInChI=1S/C15H17ClN4O2S/c1-3-8-19-13(10-6-4-5-7-11(10)16)18-20(15(19)23)9(2)12(17)14(21)22/h3-7,9,12H,1,8,17H2,2H3,(H,21,22)/t9-,12-/m0/s1
InChIKeyKKFXXSLXGWVCJO-CABZTGNLSA-N
XLogP2.89
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 695720
(1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6558501
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19728336
N-(4-butan-2-ylphenyl)-2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2963314
2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone
CID 4751038
4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42810676
7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid
CID 83969443
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3571464
6-(2-chlorophenyl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-8-oxo-7-prop-2-enylimidazo[1,2-a]pyrazine-2-carboxamide
CID 95897267
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole
CID 70572597
3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid (CID 102149063) is (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid is C=CCn1c(-c2ccccc2Cl)nn([C@@H](C)[C@H](N)C(=O)O)c1=S.
What is the InChIKey of (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid?
The InChIKey is KKFXXSLXGWVCJO-CABZTGNLSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c1-3-8-19-13(10-6-4-5-7-11(10)16)18-20(15(19)23)9(2)12(17)14(21)22/h3-7,9,12H,1,8,17H2,2H3,(H,21,22)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid?
(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid has a molecular weight of 352.85 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid is sourced from PubChem (CID 102149063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).