3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C7H11N3O2S — CID 61318742

IUPAC3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCc1nc(SC(C)CC(=O)O)n[nH]1
InChIInChI=1S/C7H11N3O2S/c1-4(3-6(11)12)13-7-8-5(2)9-10-7/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)
InChIKeyFEKXTMZAOUMQQW-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.07
Rot. Bonds4

About 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 61318742) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID61318742
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCc1nc(SC(C)CC(=O)O)n[nH]1
InChIInChI=1S/C7H11N3O2S/c1-4(3-6(11)12)13-7-8-5(2)9-10-7/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)
InChIKeyFEKXTMZAOUMQQW-UHFFFAOYSA-N
XLogP1.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 61318742) is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is Cc1nc(SC(C)CC(=O)O)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is FEKXTMZAOUMQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-4(3-6(11)12)13-7-8-5(2)9-10-7/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10).
What are the key properties of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 201.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 61318742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).