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

C12H22N4S — CID 3232081

IUPACN-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine
SMILESCCSc1nnc(CCNC2CCCC2)n1C
InChIInChI=1S/C12H22N4S/c1-3-17-12-15-14-11(16(12)2)8-9-13-10-6-4-5-7-10/h10,13H,3-9H2,1-2H3
InChIKeyCUSIIKFGRSFIQW-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.00
Rot. Bonds6

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

N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine (PubChem CID 3232081) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine.

Molecular Properties

Compound NameN-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine
PubChem CID3232081
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine
SMILESCCSc1nnc(CCNC2CCCC2)n1C
InChIInChI=1S/C12H22N4S/c1-3-17-12-15-14-11(16(12)2)8-9-13-10-6-4-5-7-10/h10,13H,3-9H2,1-2H3
InChIKeyCUSIIKFGRSFIQW-UHFFFAOYSA-N
XLogP2.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.00
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]cyclopentanamine?
The IUPAC name of N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine (CID 3232081) is N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine.
What is the SMILES notation for N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine?
The canonical SMILES for N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine is CCSc1nnc(CCNC2CCCC2)n1C.
What is the InChIKey of N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine?
The InChIKey is CUSIIKFGRSFIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-17-12-15-14-11(16(12)2)8-9-13-10-6-4-5-7-10/h10,13H,3-9H2,1-2H3.
What are the key properties of N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine?
N-[2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentanamine has a molecular weight of 254.40 g/mol, XLogP of 2.00, 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]cyclopentanamine is sourced from PubChem (CID 3232081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).