5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid

C11H18N4O4S — CID 103122041

IUPAC5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)C1CCCC(n2nnc(C(=O)O)c2CN)C1
InChIInChI=1S/C11H18N4O4S/c1-20(18,19)8-4-2-3-7(5-8)15-9(6-12)10(11(16)17)13-14-15/h7-8H,2-6,12H2,1H3,(H,16,17)
InChIKeyNMPHRXKFYMPRRJ-UHFFFAOYSA-N
MW302.36 g/mol
LogP-0.04
Rot. Bonds4

About 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid (PubChem CID 103122041) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
PubChem CID103122041
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)C1CCCC(n2nnc(C(=O)O)c2CN)C1
InChIInChI=1S/C11H18N4O4S/c1-20(18,19)8-4-2-3-7(5-8)15-9(6-12)10(11(16)17)13-14-15/h7-8H,2-6,12H2,1H3,(H,16,17)
InChIKeyNMPHRXKFYMPRRJ-UHFFFAOYSA-N
XLogP-0.04
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(Difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
CID 102644720
5-Ethyl-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
CID 80072529
5-Methyl-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
CID 80072649
5-(Methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
CID 102643431
Ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate
CID 103111654
5-(2-Aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
CID 103119247
5-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
CID 103120708
5-(Aminomethyl)-1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 103121378
5-(Aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid
CID 103121433
5-(Aminomethyl)-1-hexyltriazole-4-carboxylic acid
CID 103121458
5-(Aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid
CID 103121661
5-(Aminomethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid
CID 103121667

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid (CID 103122041) is 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid is CS(=O)(=O)C1CCCC(n2nnc(C(=O)O)c2CN)C1.
What is the InChIKey of 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The InChIKey is NMPHRXKFYMPRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-20(18,19)8-4-2-3-7(5-8)15-9(6-12)10(11(16)17)13-14-15/h7-8H,2-6,12H2,1H3,(H,16,17).
What are the key properties of 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103122041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).