1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride

C10H14ClN5O2S — CID 82913605

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride
SMILESCCc1nc(S(=O)(=O)Cl)cn1Cc1nnc(C)n1C
InChIInChI=1S/C10H14ClN5O2S/c1-4-8-12-10(19(11,17)18)6-16(8)5-9-14-13-7(2)15(9)3/h6H,4-5H2,1-3H3
InChIKeyTYAWYGLVNKCXKT-UHFFFAOYSA-N
MW303.78 g/mol
LogP0.86
Rot. Bonds4

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride (PubChem CID 82913605) has the molecular formula C10H14ClN5O2S and a molecular weight of 303.78 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride
PubChem CID82913605
Molecular FormulaC10H14ClN5O2S
Molecular Weight303.78 g/mol
Exact Mass303.06
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride
SMILESCCc1nc(S(=O)(=O)Cl)cn1Cc1nnc(C)n1C
InChIInChI=1S/C10H14ClN5O2S/c1-4-8-12-10(19(11,17)18)6-16(8)5-9-14-13-7(2)15(9)3/h6H,4-5H2,1-3H3
InChIKeyTYAWYGLVNKCXKT-UHFFFAOYSA-N
XLogP0.86
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.78
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride (CID 82913605) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride is CCc1nc(S(=O)(=O)Cl)cn1Cc1nnc(C)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride?
The InChIKey is TYAWYGLVNKCXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O2S/c1-4-8-12-10(19(11,17)18)6-16(8)5-9-14-13-7(2)15(9)3/h6H,4-5H2,1-3H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride has a molecular weight of 303.78 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82913605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).