3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine

C15H20N4S — CID 937801

IUPAC3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2)nnc1C1CCCCC1
InChIInChI=1S/C15H20N4S/c16-19-14(13-9-5-2-6-10-13)17-18-15(19)20-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2
InChIKeyLCBOTHXQLDLJKO-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.33
Rot. Bonds4

About 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine

3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine (PubChem CID 937801) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine
PubChem CID937801
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2)nnc1C1CCCCC1
InChIInChI=1S/C15H20N4S/c16-19-14(13-9-5-2-6-10-13)17-18-15(19)20-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2
InChIKeyLCBOTHXQLDLJKO-UHFFFAOYSA-N
XLogP3.33
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine (CID 937801) is 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine is Nn1c(SCc2ccccc2)nnc1C1CCCCC1.
What is the InChIKey of 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine?
The InChIKey is LCBOTHXQLDLJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c16-19-14(13-9-5-2-6-10-13)17-18-15(19)20-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2.
What are the key properties of 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine?
3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine has a molecular weight of 288.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-cyclohexyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 937801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).