4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride

C9H16ClN3O4S — CID 107944163

IUPAC4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCOCc1nnc(S(=O)(=O)Cl)n1CCOC
InChIInChI=1S/C9H16ClN3O4S/c1-3-5-17-7-8-11-12-9(18(10,14)15)13(8)4-6-16-2/h3-7H2,1-2H3
InChIKeyYCANXWTXHYGULT-UHFFFAOYSA-N
MW297.76 g/mol
LogP0.78
Rot. Bonds8

About 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride

4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 107944163) has the molecular formula C9H16ClN3O4S and a molecular weight of 297.76 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID107944163
Molecular FormulaC9H16ClN3O4S
Molecular Weight297.76 g/mol
Exact Mass297.06
IUPAC Name4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCOCc1nnc(S(=O)(=O)Cl)n1CCOC
InChIInChI=1S/C9H16ClN3O4S/c1-3-5-17-7-8-11-12-9(18(10,14)15)13(8)4-6-16-2/h3-7H2,1-2H3
InChIKeyYCANXWTXHYGULT-UHFFFAOYSA-N
XLogP0.78
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366003
[5-(propoxymethyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 107944033
5-(2,5-dibromothiophen-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107967425
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
3-(chloromethyl)-4-(2-methylpropyl)-5-(propoxymethyl)-1,2,4-triazole
CID 107944088
4-ethyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103558706
5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 104523111
5-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213812
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
5-(1,1-difluoropropyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 165466245
[4-(2-methoxyethyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112592767

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 107944163) is 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is CCCOCc1nnc(S(=O)(=O)Cl)n1CCOC.
What is the InChIKey of 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is YCANXWTXHYGULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O4S/c1-3-5-17-7-8-11-12-9(18(10,14)15)13(8)4-6-16-2/h3-7H2,1-2H3.
What are the key properties of 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 297.76 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 107944163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).