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

C12H22N4S — CID 62577026

IUPAC2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
SMILESCC1CCCCC1NCCSc1nncn1C
InChIInChI=1S/C12H22N4S/c1-10-5-3-4-6-11(10)13-7-8-17-12-15-14-9-16(12)2/h9-11,13H,3-8H2,1-2H3
InChIKeyJATALTUNEJMAKG-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.08
Rot. Bonds5

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

2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine (PubChem CID 62577026) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
PubChem CID62577026
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
SMILESCC1CCCCC1NCCSc1nncn1C
InChIInChI=1S/C12H22N4S/c1-10-5-3-4-6-11(10)13-7-8-17-12-15-14-9-16(12)2/h9-11,13H,3-8H2,1-2H3
InChIKeyJATALTUNEJMAKG-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 2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The IUPAC name of 2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine (CID 62577026) is 2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The canonical SMILES for 2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine is CC1CCCCC1NCCSc1nncn1C.
What is the InChIKey of 2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The InChIKey is JATALTUNEJMAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-10-5-3-4-6-11(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 2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine?
2-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 2-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine is sourced from PubChem (CID 62577026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).