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

C9H11N5O2S — CID 55241540

IUPAC1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid
SMILESCc1nc(Sc2c(C(=O)O)c(C)nn2C)n[nH]1
InChIInChI=1S/C9H11N5O2S/c1-4-6(8(15)16)7(14(3)13-4)17-9-10-5(2)11-12-9/h1-3H3,(H,15,16)(H,10,11,12)
InChIKeyJXTLCSYYMVGNEX-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.00
Rot. Bonds3

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

1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid (PubChem CID 55241540) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid
PubChem CID55241540
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid
SMILESCc1nc(Sc2c(C(=O)O)c(C)nn2C)n[nH]1
InChIInChI=1S/C9H11N5O2S/c1-4-6(8(15)16)7(14(3)13-4)17-9-10-5(2)11-12-9/h1-3H3,(H,15,16)(H,10,11,12)
InChIKeyJXTLCSYYMVGNEX-UHFFFAOYSA-N
XLogP1.00
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid (CID 55241540) is 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid is Cc1nc(Sc2c(C(=O)O)c(C)nn2C)n[nH]1.
What is the InChIKey of 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid?
The InChIKey is JXTLCSYYMVGNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-4-6(8(15)16)7(14(3)13-4)17-9-10-5(2)11-12-9/h1-3H3,(H,15,16)(H,10,11,12).
What are the key properties of 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid has a molecular weight of 253.29 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 55241540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).