N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine

C13H24N4S — CID 3232082

IUPACN-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine
SMILESCCSc1nnc(CCNC2CCCCC2)n1C
InChIInChI=1S/C13H24N4S/c1-3-18-13-16-15-12(17(13)2)9-10-14-11-7-5-4-6-8-11/h11,14H,3-10H2,1-2H3
InChIKeyGTUOGRZSEZFYTB-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.39
Rot. Bonds6

About N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine

N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (PubChem CID 3232082) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine
PubChem CID3232082
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC NameN-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine
SMILESCCSc1nnc(CCNC2CCCCC2)n1C
InChIInChI=1S/C13H24N4S/c1-3-18-13-16-15-12(17(13)2)9-10-14-11-7-5-4-6-8-11/h11,14H,3-10H2,1-2H3
InChIKeyGTUOGRZSEZFYTB-UHFFFAOYSA-N
XLogP2.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine?
The IUPAC name of N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine (CID 3232082) is N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine.
What is the SMILES notation for N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine?
The canonical SMILES for N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine is CCSc1nnc(CCNC2CCCCC2)n1C.
What is the InChIKey of N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine?
The InChIKey is GTUOGRZSEZFYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-3-18-13-16-15-12(17(13)2)9-10-14-11-7-5-4-6-8-11/h11,14H,3-10H2,1-2H3.
What are the key properties of N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine?
N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine has a molecular weight of 268.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanamine is sourced from PubChem (CID 3232082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).