[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine

C12H22N4S — CID 55187124

IUPAC[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine
SMILESCc1nnc(SC2CC(C)CCC2CN)n1C
InChIInChI=1S/C12H22N4S/c1-8-4-5-10(7-13)11(6-8)17-12-15-14-9(2)16(12)3/h8,10-11H,4-7,13H2,1-3H3
InChIKeyWBPRANHTKFKEEK-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.98
Rot. Bonds3

About [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine

[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine (PubChem CID 55187124) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine
PubChem CID55187124
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine
SMILESCc1nnc(SC2CC(C)CCC2CN)n1C
InChIInChI=1S/C12H22N4S/c1-8-4-5-10(7-13)11(6-8)17-12-15-14-9(2)16(12)3/h8,10-11H,4-7,13H2,1-3H3
InChIKeyWBPRANHTKFKEEK-UHFFFAOYSA-N
XLogP1.98
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine?
The IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine (CID 55187124) is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine.
What is the SMILES notation for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine?
The canonical SMILES for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine is Cc1nnc(SC2CC(C)CCC2CN)n1C.
What is the InChIKey of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine?
The InChIKey is WBPRANHTKFKEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-8-4-5-10(7-13)11(6-8)17-12-15-14-9(2)16(12)3/h8,10-11H,4-7,13H2,1-3H3.
What are the key properties of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine?
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine has a molecular weight of 254.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexyl]methanamine is sourced from PubChem (CID 55187124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).