1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid

C10H12N6O3S — CID 62883351

IUPAC1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2n[nH]c(=O)n2C2CC2)nn1
InChIInChI=1S/C10H12N6O3S/c17-8(18)7-5-15(14-11-7)3-4-20-10-13-12-9(19)16(10)6-1-2-6/h5-6H,1-4H2,(H,12,19)(H,17,18)
InChIKeyALQVNZQBZWUDCO-UHFFFAOYSA-N
MW296.31 g/mol
LogP-0.01
Rot. Bonds6

About 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid

1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (PubChem CID 62883351) has the molecular formula C10H12N6O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
PubChem CID62883351
Molecular FormulaC10H12N6O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2n[nH]c(=O)n2C2CC2)nn1
InChIInChI=1S/C10H12N6O3S/c17-8(18)7-5-15(14-11-7)3-4-20-10-13-12-9(19)16(10)6-1-2-6/h5-6H,1-4H2,(H,12,19)(H,17,18)
InChIKeyALQVNZQBZWUDCO-UHFFFAOYSA-N
XLogP-0.01
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883531
1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318735
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318569
6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
CID 106714487
3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9346460
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 62884111
4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 17447971
1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 62027062
4-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 2814158
2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62884686
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (CID 62883351) is 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2n[nH]c(=O)n2C2CC2)nn1.
What is the InChIKey of 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The InChIKey is ALQVNZQBZWUDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3S/c17-8(18)7-5-15(14-11-7)3-4-20-10-13-12-9(19)16(10)6-1-2-6/h5-6H,1-4H2,(H,12,19)(H,17,18).
What are the key properties of 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62883351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).