2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine

C12H22N4S — CID 55092604

IUPAC2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
SMILESCc1nc(SCCNC2CCCCC2C)n[nH]1
InChIInChI=1S/C12H22N4S/c1-9-5-3-4-6-11(9)13-7-8-17-12-14-10(2)15-16-12/h9,11,13H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyDCLNRKGTKOISMZ-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.37
Rot. Bonds5

About 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine

2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine (PubChem CID 55092604) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
PubChem CID55092604
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
SMILESCc1nc(SCCNC2CCCCC2C)n[nH]1
InChIInChI=1S/C12H22N4S/c1-9-5-3-4-6-11(9)13-7-8-17-12-14-10(2)15-16-12/h9,11,13H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyDCLNRKGTKOISMZ-UHFFFAOYSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The IUPAC name of 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine (CID 55092604) is 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The canonical SMILES for 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine is Cc1nc(SCCNC2CCCCC2C)n[nH]1.
What is the InChIKey of 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The InChIKey is DCLNRKGTKOISMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-9-5-3-4-6-11(9)13-7-8-17-12-14-10(2)15-16-12/h9,11,13H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine has a molecular weight of 254.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine is sourced from PubChem (CID 55092604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).