5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride

C11H16ClN5O2S — CID 114219312

IUPAC5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1cc(-c2nnc(S(=O)(=O)Cl)n2CC(C)C)nn1C
InChIInChI=1S/C11H16ClN5O2S/c1-7(2)6-17-10(9-5-8(3)16(4)15-9)13-14-11(17)20(12,18)19/h5,7H,6H2,1-4H3
InChIKeyTXFFXCACJNIUCP-UHFFFAOYSA-N
MW317.80 g/mol
LogP1.57
Rot. Bonds4

About 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride

5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 114219312) has the molecular formula C11H16ClN5O2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID114219312
Molecular FormulaC11H16ClN5O2S
Molecular Weight317.80 g/mol
Exact Mass317.07
IUPAC Name5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCc1cc(-c2nnc(S(=O)(=O)Cl)n2CC(C)C)nn1C
InChIInChI=1S/C11H16ClN5O2S/c1-7(2)6-17-10(9-5-8(3)16(4)15-9)13-14-11(17)20(12,18)19/h5,7H,6H2,1-4H3
InChIKeyTXFFXCACJNIUCP-UHFFFAOYSA-N
XLogP1.57
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107976241
5-(3-methylimidazol-4-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103512436
5-(3-bicyclo[3.1.0]hexanyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366237
5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107967425
5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 113366179
5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213812
5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonamide
CID 113366514
5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 104523111
5-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366045
5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 107944164
5-(5-fluoro-3-pyridinyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104786819
4-(2-methoxyethyl)-5-(6-methyl-4-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 136813012

Frequently Asked Questions

What is the IUPAC name of 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (CID 114219312) is 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is Cc1cc(-c2nnc(S(=O)(=O)Cl)n2CC(C)C)nn1C.
What is the InChIKey of 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is TXFFXCACJNIUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O2S/c1-7(2)6-17-10(9-5-8(3)16(4)15-9)13-14-11(17)20(12,18)19/h5,7H,6H2,1-4H3.
What are the key properties of 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 317.80 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 114219312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).