(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C12H13N3O2S — CID 9484439

IUPAC(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)O
InChIInChI=1S/C12H13N3O2S/c1-8(11(16)17)18-12-14-13-10(15(12)2)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyVNCCJRXBROPYSV-QMMMGPOBSA-N
MW263.32 g/mol
LogP2.05
Rot. Bonds4

About (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 9484439) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID9484439
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)O
InChIInChI=1S/C12H13N3O2S/c1-8(11(16)17)18-12-14-13-10(15(12)2)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyVNCCJRXBROPYSV-QMMMGPOBSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864384
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 4764222
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8845102
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
N-benzyl-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140599
(2S)-N-(3,5-dichlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895371
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
N-(2,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234940
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 9484439) is (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is C[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is VNCCJRXBROPYSV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(11(16)17)18-12-14-13-10(15(12)2)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 9484439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).