4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid

C7H9N3O2S — CID 83387246

IUPAC4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid
SMILESCSc1nnc(C(=O)O)n1C1CC1
InChIInChI=1S/C7H9N3O2S/c1-13-7-9-8-5(6(11)12)10(7)4-2-3-4/h4H,2-3H2,1H3,(H,11,12)
InChIKeyLXNIHVKBIXPNLA-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.03
Rot. Bonds3

About 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid

4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 83387246) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid
PubChem CID83387246
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Name4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid
SMILESCSc1nnc(C(=O)O)n1C1CC1
InChIInChI=1S/C7H9N3O2S/c1-13-7-9-8-5(6(11)12)10(7)4-2-3-4/h4H,2-3H2,1H3,(H,11,12)
InChIKeyLXNIHVKBIXPNLA-UHFFFAOYSA-N
XLogP1.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanol
CID 83383698
2-(4-cyclobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetic acid
CID 83892882
2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54882406
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43411562
4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one
CID 20731869
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
CID 122000614
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
1-cyclopropyl-5-ethyl-4-methylimidazole-2-carboxylic acid
CID 83847442
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392092
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42161637
2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid (CID 83387246) is 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid is CSc1nnc(C(=O)O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LXNIHVKBIXPNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-13-7-9-8-5(6(11)12)10(7)4-2-3-4/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid?
4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-methylsulfanyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83387246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).