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

C12H22N4S — CID 62576621

IUPAC4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
SMILESCC1CCC(NCCSc2nncn2C)CC1
InChIInChI=1S/C12H22N4S/c1-10-3-5-11(6-4-10)13-7-8-17-12-15-14-9-16(12)2/h9-11,13H,3-8H2,1-2H3
InChIKeyDCZWIYLHPUKHMK-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.08
Rot. Bonds5

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

4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine (PubChem CID 62576621) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
PubChem CID62576621
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
SMILESCC1CCC(NCCSc2nncn2C)CC1
InChIInChI=1S/C12H22N4S/c1-10-3-5-11(6-4-10)13-7-8-17-12-15-14-9-16(12)2/h9-11,13H,3-8H2,1-2H3
InChIKeyDCZWIYLHPUKHMK-UHFFFAOYSA-N
XLogP2.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The IUPAC name of 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine (CID 62576621) is 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The canonical SMILES for 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine is CC1CCC(NCCSc2nncn2C)CC1.
What is the InChIKey of 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The InChIKey is DCZWIYLHPUKHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-10-3-5-11(6-4-10)13-7-8-17-12-15-14-9-16(12)2/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine has a molecular weight of 254.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine is sourced from PubChem (CID 62576621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).