4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole

C12H20ClN3O2S — CID 113374605

IUPAC4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole
SMILESCS(=O)(=O)C1CCCC(n2cc(CCCCl)nn2)C1
InChIInChI=1S/C12H20ClN3O2S/c1-19(17,18)12-6-2-5-11(8-12)16-9-10(14-15-16)4-3-7-13/h9,11-12H,2-8H2,1H3
InChIKeyDQGWPOQSOMMDJC-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.98
Rot. Bonds5

About 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole

4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole (PubChem CID 113374605) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole
PubChem CID113374605
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC Name4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole
SMILESCS(=O)(=O)C1CCCC(n2cc(CCCCl)nn2)C1
InChIInChI=1S/C12H20ClN3O2S/c1-19(17,18)12-6-2-5-11(8-12)16-9-10(14-15-16)4-3-7-13/h9,11-12H,2-8H2,1H3
InChIKeyDQGWPOQSOMMDJC-UHFFFAOYSA-N
XLogP1.98
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclobutyltriazol-4-yl)methanamine
CID 84649674
(1-cyclobutyltriazol-4-yl)methanamine;dihydrochloride
CID 122156702
2-[1-(3-methoxycyclohexyl)triazol-4-yl]ethanamine
CID 116641788
5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
CID 103122041
4-[1-(4-ethylcyclohexyl)triazol-4-yl]butan-1-amine
CID 113424708
2-(1-cyclopropyltriazol-4-yl)ethanamine
CID 84649663
[1-(1-methylsulfonylazetidin-3-yl)triazol-4-yl]methanamine
CID 121208761
[1-[(3R)-1-methylsulfonylpiperidin-3-yl]triazol-4-yl]methanol
CID 129496204
4-(bromomethyl)-1-cycloheptyltriazole
CID 82930345
2-chloro-N-[(1-cyclopentyltriazol-4-yl)methyl]acetamide
CID 166430643
2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116599710
2-[1-(4-methylcyclohexyl)triazol-4-yl]ethanamine
CID 116641962

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole?
The IUPAC name of 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole (CID 113374605) is 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole.
What is the SMILES notation for 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole?
The canonical SMILES for 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole is CS(=O)(=O)C1CCCC(n2cc(CCCCl)nn2)C1.
What is the InChIKey of 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole?
The InChIKey is DQGWPOQSOMMDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-19(17,18)12-6-2-5-11(8-12)16-9-10(14-15-16)4-3-7-13/h9,11-12H,2-8H2,1H3.
What are the key properties of 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole?
4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole has a molecular weight of 305.83 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-(3-methylsulfonylcyclohexyl)triazole is sourced from PubChem (CID 113374605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).