5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline

C17H22N4 — CID 61336403

IUPAC5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
SMILESc1cc2c(c(-c3n[nH]c(C4CCCCC4)n3)c1)CCCN2
InChIInChI=1S/C17H22N4/c1-2-6-12(7-3-1)16-19-17(21-20-16)14-8-4-10-15-13(14)9-5-11-18-15/h4,8,10,12,18H,1-3,5-7,9,11H2,(H,19,20,21)
InChIKeyDHZWTZLSNGKQII-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.88
Rot. Bonds2

About 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline

5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline (PubChem CID 61336403) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
PubChem CID61336403
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
SMILESc1cc2c(c(-c3n[nH]c(C4CCCCC4)n3)c1)CCCN2
InChIInChI=1S/C17H22N4/c1-2-6-12(7-3-1)16-19-17(21-20-16)14-8-4-10-15-13(14)9-5-11-18-15/h4,8,10,12,18H,1-3,5-7,9,11H2,(H,19,20,21)
InChIKeyDHZWTZLSNGKQII-UHFFFAOYSA-N
XLogP3.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline (CID 61336403) is 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline is c1cc2c(c(-c3n[nH]c(C4CCCCC4)n3)c1)CCCN2.
What is the InChIKey of 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is DHZWTZLSNGKQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-2-6-12(7-3-1)16-19-17(21-20-16)14-8-4-10-15-13(14)9-5-11-18-15/h4,8,10,12,18H,1-3,5-7,9,11H2,(H,19,20,21).
What are the key properties of 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline?
5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 282.39 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 61336403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).