5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride

C7H6ClN5O2S — CID 19872283

IUPAC5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1nc(S(=O)(=O)Cl)nn1-c1ncccn1
InChIInChI=1S/C7H6ClN5O2S/c1-5-11-7(16(8,14)15)12-13(5)6-9-3-2-4-10-6/h2-4H,1H3
InChIKeyMRXKKXUWXCTEHE-UHFFFAOYSA-N
MW259.68 g/mol
LogP0.29
Rot. Bonds2

About 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride

5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 19872283) has the molecular formula C7H6ClN5O2S and a molecular weight of 259.68 g/mol. Its IUPAC name is 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID19872283
Molecular FormulaC7H6ClN5O2S
Molecular Weight259.68 g/mol
Exact Mass258.99
IUPAC Name5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1nc(S(=O)(=O)Cl)nn1-c1ncccn1
InChIInChI=1S/C7H6ClN5O2S/c1-5-11-7(16(8,14)15)12-13(5)6-9-3-2-4-10-6/h2-4H,1H3
InChIKeyMRXKKXUWXCTEHE-UHFFFAOYSA-N
XLogP0.29
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride (CID 19872283) is 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride is Cc1nc(S(=O)(=O)Cl)nn1-c1ncccn1.
What is the InChIKey of 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is MRXKKXUWXCTEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN5O2S/c1-5-11-7(16(8,14)15)12-13(5)6-9-3-2-4-10-6/h2-4H,1H3.
What are the key properties of 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride?
5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 259.68 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-pyrimidin-2-yl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 19872283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).