3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride

C9H12ClN5O2S — CID 107051964

IUPAC3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESCc1nn(Cc2cn(C)nn2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H12ClN5O2S/c1-6-9(18(10,16)17)7(2)15(12-6)5-8-4-14(3)13-11-8/h4H,5H2,1-3H3
InChIKeyZCTQVKSFECGGCF-UHFFFAOYSA-N
MW289.75 g/mol
LogP0.60
Rot. Bonds3

About 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride

3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride (PubChem CID 107051964) has the molecular formula C9H12ClN5O2S and a molecular weight of 289.75 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
PubChem CID107051964
Molecular FormulaC9H12ClN5O2S
Molecular Weight289.75 g/mol
Exact Mass289.04
IUPAC Name3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESCc1nn(Cc2cn(C)nn2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H12ClN5O2S/c1-6-9(18(10,16)17)7(2)15(12-6)5-8-4-14(3)13-11-8/h4H,5H2,1-3H3
InChIKeyZCTQVKSFECGGCF-UHFFFAOYSA-N
XLogP0.60
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carbaldehyde
CID 107045387
3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-amine
CID 107042795
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
CID 43531725
2-methyl-1-[(1-methyltriazol-4-yl)methyl]imidazole-4-sulfonyl chloride
CID 107051968
3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
CID 82912439
1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 62127198
1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 79015779
N-[1-[3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 107053678
3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride
CID 54929599
5-methyl-1-[(1-methyltriazol-4-yl)methyl]tetrazole
CID 130616524
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82913121
1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912231

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride (CID 107051964) is 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride is Cc1nn(Cc2cn(C)nn2)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride?
The InChIKey is ZCTQVKSFECGGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2S/c1-6-9(18(10,16)17)7(2)15(12-6)5-8-4-14(3)13-11-8/h4H,5H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride?
3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride has a molecular weight of 289.75 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 107051964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).