2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid

C9H7ClN4O2S — CID 104602659

IUPAC2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCn1ncnc1Sc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C9H7ClN4O2S/c1-14-9(11-4-12-14)17-7-3-5(8(15)16)2-6(10)13-7/h2-4H,1H3,(H,15,16)
InChIKeyQDCWYZHZQIHIEI-UHFFFAOYSA-N
MW270.70 g/mol
LogP1.71
Rot. Bonds3

About 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid

2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 104602659) has the molecular formula C9H7ClN4O2S and a molecular weight of 270.70 g/mol. Its IUPAC name is 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID104602659
Molecular FormulaC9H7ClN4O2S
Molecular Weight270.70 g/mol
Exact Mass270.00
IUPAC Name2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCn1ncnc1Sc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C9H7ClN4O2S/c1-14-9(11-4-12-14)17-7-3-5(8(15)16)2-6(10)13-7/h2-4H,1H3,(H,15,16)
InChIKeyQDCWYZHZQIHIEI-UHFFFAOYSA-N
XLogP1.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.70
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 104604171
2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
CID 43166621
2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid
CID 43166634
2-chloro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 43166625
2-chloro-6-(7H-purin-6-ylsulfanyl)pyridine-4-carboxylic acid
CID 62253225
2-chloro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 62253629
2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 104603418
2,6-dichloropyridine-4-carboxylic acid;iron
CID 174504494
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 104604147
1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
CID 104603266
2-chloro-5,6-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine
CID 104603400
2-bromo-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114888829

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid (CID 104602659) is 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid is Cn1ncnc1Sc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is QDCWYZHZQIHIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2S/c1-14-9(11-4-12-14)17-7-3-5(8(15)16)2-6(10)13-7/h2-4H,1H3,(H,15,16).
What are the key properties of 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 270.70 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 104602659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).