3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride

C8H7ClN4O3S — CID 105064798

IUPAC3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESCOc1cnccc1-c1n[nH]c(S(=O)(=O)Cl)n1
InChIInChI=1S/C8H7ClN4O3S/c1-16-6-4-10-3-2-5(6)7-11-8(13-12-7)17(9,14)15/h2-4H,1H3,(H,11,12,13)
InChIKeySUMLJIPHDILRLC-UHFFFAOYSA-N
MW274.69 g/mol
LogP0.80
Rot. Bonds3

About 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride

3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride (PubChem CID 105064798) has the molecular formula C8H7ClN4O3S and a molecular weight of 274.69 g/mol. Its IUPAC name is 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride
PubChem CID105064798
Molecular FormulaC8H7ClN4O3S
Molecular Weight274.69 g/mol
Exact Mass273.99
IUPAC Name3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride
SMILESCOc1cnccc1-c1n[nH]c(S(=O)(=O)Cl)n1
InChIInChI=1S/C8H7ClN4O3S/c1-16-6-4-10-3-2-5(6)7-11-8(13-12-7)17(9,14)15/h2-4H,1H3,(H,11,12,13)
InChIKeySUMLJIPHDILRLC-UHFFFAOYSA-N
XLogP0.80
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The IUPAC name of 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride (CID 105064798) is 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride.
What is the SMILES notation for 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The canonical SMILES for 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride is COc1cnccc1-c1n[nH]c(S(=O)(=O)Cl)n1.
What is the InChIKey of 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
The InChIKey is SUMLJIPHDILRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O3S/c1-16-6-4-10-3-2-5(6)7-11-8(13-12-7)17(9,14)15/h2-4H,1H3,(H,11,12,13).
What are the key properties of 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride?
3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride has a molecular weight of 274.69 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride is sourced from PubChem (CID 105064798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).