[5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

C13H24N4S — CID 55204481

IUPAC[5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCC1CCCCC1
InChIInChI=1S/C13H24N4S/c1-10(2)17-12(8-14)15-16-13(17)18-9-11-6-4-3-5-7-11/h10-11H,3-9,14H2,1-2H3
InChIKeyDDJYSNSPBYKHJC-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.99
Rot. Bonds5

About [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

[5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 55204481) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID55204481
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name[5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCC1CCCCC1
InChIInChI=1S/C13H24N4S/c1-10(2)17-12(8-14)15-16-13(17)18-9-11-6-4-3-5-7-11/h10-11H,3-9,14H2,1-2H3
InChIKeyDDJYSNSPBYKHJC-UHFFFAOYSA-N
XLogP2.99
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 55204481) is [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCC1CCCCC1.
What is the InChIKey of [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is DDJYSNSPBYKHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10(2)17-12(8-14)15-16-13(17)18-9-11-6-4-3-5-7-11/h10-11H,3-9,14H2,1-2H3.
What are the key properties of [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 268.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 55204481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).