[4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine

C12H22N4S — CID 61347075

IUPAC[4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
SMILESCCC1CCC(CN)C(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C12H22N4S/c1-3-9-4-5-10(7-13)11(6-9)17-12-14-8(2)15-16-12/h9-11H,3-7,13H2,1-2H3,(H,14,15,16)
InChIKeyUTXCFDRISUXBAP-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.36
Rot. Bonds4

About [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine

[4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine (PubChem CID 61347075) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
PubChem CID61347075
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name[4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
SMILESCCC1CCC(CN)C(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C12H22N4S/c1-3-9-4-5-10(7-13)11(6-9)17-12-14-8(2)15-16-12/h9-11H,3-7,13H2,1-2H3,(H,14,15,16)
InChIKeyUTXCFDRISUXBAP-UHFFFAOYSA-N
XLogP2.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The IUPAC name of [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine (CID 61347075) is [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The canonical SMILES for [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine is CCC1CCC(CN)C(Sc2n[nH]c(C)n2)C1.
What is the InChIKey of [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The InChIKey is UTXCFDRISUXBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-9-4-5-10(7-13)11(6-9)17-12-14-8(2)15-16-12/h9-11H,3-7,13H2,1-2H3,(H,14,15,16).
What are the key properties of [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
[4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine has a molecular weight of 254.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine is sourced from PubChem (CID 61347075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).