2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride

C9H12ClN5O2S — CID 82912073

IUPAC2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride
SMILESCCc1nc(S(=O)(=O)Cl)cn1Cc1nncn1C
InChIInChI=1S/C9H12ClN5O2S/c1-3-7-12-9(18(10,16)17)5-15(7)4-8-13-11-6-14(8)2/h5-6H,3-4H2,1-2H3
InChIKeyVDGICAGLEDRVKN-UHFFFAOYSA-N
MW289.75 g/mol
LogP0.55
Rot. Bonds4

About 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride

2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride (PubChem CID 82912073) has the molecular formula C9H12ClN5O2S and a molecular weight of 289.75 g/mol. Its IUPAC name is 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride
PubChem CID82912073
Molecular FormulaC9H12ClN5O2S
Molecular Weight289.75 g/mol
Exact Mass289.04
IUPAC Name2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride
SMILESCCc1nc(S(=O)(=O)Cl)cn1Cc1nncn1C
InChIInChI=1S/C9H12ClN5O2S/c1-3-7-12-9(18(10,16)17)5-15(7)4-8-13-11-6-14(8)2/h5-6H,3-4H2,1-2H3
InChIKeyVDGICAGLEDRVKN-UHFFFAOYSA-N
XLogP0.55
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride?
The IUPAC name of 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride (CID 82912073) is 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride.
What is the SMILES notation for 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride?
The canonical SMILES for 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride is CCc1nc(S(=O)(=O)Cl)cn1Cc1nncn1C.
What is the InChIKey of 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride?
The InChIKey is VDGICAGLEDRVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2S/c1-3-7-12-9(18(10,16)17)5-15(7)4-8-13-11-6-14(8)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride?
2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride has a molecular weight of 289.75 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonyl chloride is sourced from PubChem (CID 82912073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).