2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone

C12H20N4O3S — CID 116599710

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone
SMILESCS(=O)(=O)C1CCCC(C(=O)Cn2cc(CN)nn2)C1
InChIInChI=1S/C12H20N4O3S/c1-20(18,19)11-4-2-3-9(5-11)12(17)8-16-7-10(6-13)14-15-16/h7,9,11H,2-6,8,13H2,1H3
InChIKeyYDSAUNOWHQNSGX-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.09
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone

2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone (PubChem CID 116599710) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone
PubChem CID116599710
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone
SMILESCS(=O)(=O)C1CCCC(C(=O)Cn2cc(CN)nn2)C1
InChIInChI=1S/C12H20N4O3S/c1-20(18,19)11-4-2-3-9(5-11)12(17)8-16-7-10(6-13)14-15-16/h7,9,11H,2-6,8,13H2,1H3
InChIKeyYDSAUNOWHQNSGX-UHFFFAOYSA-N
XLogP-0.09
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone (CID 116599710) is 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone is CS(=O)(=O)C1CCCC(C(=O)Cn2cc(CN)nn2)C1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone?
The InChIKey is YDSAUNOWHQNSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-20(18,19)11-4-2-3-9(5-11)12(17)8-16-7-10(6-13)14-15-16/h7,9,11H,2-6,8,13H2,1H3.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone has a molecular weight of 300.38 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-1-(3-methylsulfonylcyclohexyl)ethanone is sourced from PubChem (CID 116599710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).