2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid

C5H7N3O2S — CID 23471505

IUPAC2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid
SMILESCn1c(CC(=O)O)n[nH]c1=S
InChIInChI=1S/C5H7N3O2S/c1-8-3(2-4(9)10)6-7-5(8)11/h2H2,1H3,(H,7,11)(H,9,10)
InChIKeyKJNSQKVKYMSAJP-UHFFFAOYSA-N
MW173.20 g/mol
LogP0.10
Rot. Bonds2

About 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid

2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid (PubChem CID 23471505) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid
PubChem CID23471505
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid
SMILESCn1c(CC(=O)O)n[nH]c1=S
InChIInChI=1S/C5H7N3O2S/c1-8-3(2-4(9)10)6-7-5(8)11/h2H2,1H3,(H,7,11)(H,9,10)
InChIKeyKJNSQKVKYMSAJP-UHFFFAOYSA-N
XLogP0.10
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid (CID 23471505) is 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid is Cn1c(CC(=O)O)n[nH]c1=S.
What is the InChIKey of 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is KJNSQKVKYMSAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c1-8-3(2-4(9)10)6-7-5(8)11/h2H2,1H3,(H,7,11)(H,9,10).
What are the key properties of 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid?
2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 173.20 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 23471505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).