2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium

C14H27N4S+ — CID 7451477

IUPAC2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium
SMILESCCSc1nnc(CC[NH2+]C2CCC(C)CC2)n1C
InChIInChI=1S/C14H26N4S/c1-4-19-14-17-16-13(18(14)3)9-10-15-12-7-5-11(2)6-8-12/h11-12,15H,4-10H2,1-3H3/p+1
InChIKeyDZIVILQPKKNGNM-UHFFFAOYSA-O
MW283.46 g/mol
LogP1.61
Rot. Bonds6

About 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium

2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium (PubChem CID 7451477) has the molecular formula C14H27N4S+ and a molecular weight of 283.46 g/mol. Its IUPAC name is 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium.

Molecular Properties

Compound Name2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium
PubChem CID7451477
Molecular FormulaC14H27N4S+
Molecular Weight283.46 g/mol
Exact Mass283.20
IUPAC Name2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium
SMILESCCSc1nnc(CC[NH2+]C2CCC(C)CC2)n1C
InChIInChI=1S/C14H26N4S/c1-4-19-14-17-16-13(18(14)3)9-10-15-12-7-5-11(2)6-8-12/h11-12,15H,4-10H2,1-3H3/p+1
InChIKeyDZIVILQPKKNGNM-UHFFFAOYSA-O
XLogP1.61
TPSA47.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium?
The IUPAC name of 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium (CID 7451477) is 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium.
What is the SMILES notation for 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium?
The canonical SMILES for 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium is CCSc1nnc(CC[NH2+]C2CCC(C)CC2)n1C.
What is the InChIKey of 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium?
The InChIKey is DZIVILQPKKNGNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H26N4S/c1-4-19-14-17-16-13(18(14)3)9-10-15-12-7-5-11(2)6-8-12/h11-12,15H,4-10H2,1-3H3/p+1.
What are the key properties of 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium?
2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium has a molecular weight of 283.46 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl-(4-methylcyclohexyl)azanium is sourced from PubChem (CID 7451477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).