(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C7H11N3O2S — CID 7326586

IUPAC(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCC[C@@H](Sc1nncn1C)C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-3-5(6(11)12)13-7-9-8-4-10(7)2/h4-5H,3H2,1-2H3,(H,11,12)/t5-/m1/s1
InChIKeyCXUPESJJWGZLNE-RXMQYKEDSA-N
MW201.25 g/mol
LogP0.77
Rot. Bonds4

About (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 7326586) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID7326586
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCC[C@@H](Sc1nncn1C)C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-3-5(6(11)12)13-7-9-8-4-10(7)2/h4-5H,3H2,1-2H3,(H,11,12)/t5-/m1/s1
InChIKeyCXUPESJJWGZLNE-RXMQYKEDSA-N
XLogP0.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 7121163
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60626094
2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63034681
ethyl 2-[5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoylamino]-1,3,4-thiadiazol-2-yl]acetate
CID 4681808
2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63098055
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8509475
3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
CID 76975123
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 60591920
N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625144
N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64650109

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 7326586) is (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CC[C@@H](Sc1nncn1C)C(=O)O.
What is the InChIKey of (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is CXUPESJJWGZLNE-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-3-5(6(11)12)13-7-9-8-4-10(7)2/h4-5H,3H2,1-2H3,(H,11,12)/t5-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 201.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 7326586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).