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

C11H20N4S — CID 104604141

IUPACN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine
SMILESCn1ncnc1SCCNC1CCCCC1
InChIInChI=1S/C11H20N4S/c1-15-11(13-9-14-15)16-8-7-12-10-5-3-2-4-6-10/h9-10,12H,2-8H2,1H3
InChIKeyAZPZLJOEAJXSJG-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.83
Rot. Bonds5

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

N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine (PubChem CID 104604141) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine
PubChem CID104604141
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine
SMILESCn1ncnc1SCCNC1CCCCC1
InChIInChI=1S/C11H20N4S/c1-15-11(13-9-14-15)16-8-7-12-10-5-3-2-4-6-10/h9-10,12H,2-8H2,1H3
InChIKeyAZPZLJOEAJXSJG-UHFFFAOYSA-N
XLogP1.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.83
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 N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine?
The IUPAC name of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine (CID 104604141) is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine.
What is the SMILES notation for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine?
The canonical SMILES for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine is Cn1ncnc1SCCNC1CCCCC1.
What is the InChIKey of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine?
The InChIKey is AZPZLJOEAJXSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-15-11(13-9-14-15)16-8-7-12-10-5-3-2-4-6-10/h9-10,12H,2-8H2,1H3.
What are the key properties of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine?
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine has a molecular weight of 240.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexanamine is sourced from PubChem (CID 104604141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).