3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid

C8H11N3O2S — CID 83886046

IUPAC3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H11N3O2S/c12-7(13)4-3-6-9-10-8(14)11(6)5-1-2-5/h5H,1-4H2,(H,10,14)(H,12,13)
InChIKeyBYGNKCVCGUCFTL-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.29
Rot. Bonds4

About 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid

3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 83886046) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID83886046
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H11N3O2S/c12-7(13)4-3-6-9-10-8(14)11(6)5-1-2-5/h5H,1-4H2,(H,10,14)(H,12,13)
InChIKeyBYGNKCVCGUCFTL-UHFFFAOYSA-N
XLogP1.29
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 10397235
4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 113300185
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide
CID 99812071
4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 115390486
(2R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
CID 95179177
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 95179165
3-(4-cyclopropyl-5-methoxy-1,2,4-triazol-3-yl)propanoic acid
CID 83885364
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,6-dimethylpyridine-3-carboxamide
CID 95179171
1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 98956668
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 56803793
4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid
CID 83880491
4-cyclopropyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
CID 107939421

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid (CID 83886046) is 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid is O=C(O)CCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is BYGNKCVCGUCFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c12-7(13)4-3-6-9-10-8(14)11(6)5-1-2-5/h5H,1-4H2,(H,10,14)(H,12,13).
What are the key properties of 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid?
3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 83886046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).