2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid

C10H10N4O2S — CID 107041002

IUPAC2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCn1cc(CSc2ncccc2C(=O)O)nn1
InChIInChI=1S/C10H10N4O2S/c1-14-5-7(12-13-14)6-17-9-8(10(15)16)3-2-4-11-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyRMPXBLYIFSOIOV-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.20
Rot. Bonds4

About 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 107041002) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID107041002
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCn1cc(CSc2ncccc2C(=O)O)nn1
InChIInChI=1S/C10H10N4O2S/c1-14-5-7(12-13-14)6-17-9-8(10(15)16)3-2-4-11-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyRMPXBLYIFSOIOV-UHFFFAOYSA-N
XLogP1.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]pyridine-3-carboxylic acid
CID 167844227
2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 63992161
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2,4-dimethyl-6-[(1-methyltriazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 107041016
2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 148881498
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 26435129
2-[(5-methyl-3-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 102880277
3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 107040940
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 107041002) is 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid is Cn1cc(CSc2ncccc2C(=O)O)nn1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is RMPXBLYIFSOIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-14-5-7(12-13-14)6-17-9-8(10(15)16)3-2-4-11-9/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 250.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 107041002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).