2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C14H22N4 — CID 66469339

IUPAC2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESC1CCC2NC(c3nc(C4CC4)n[nH]3)CCC2C1
InChIInChI=1S/C14H22N4/c1-2-4-11-9(3-1)7-8-12(15-11)14-16-13(17-18-14)10-5-6-10/h9-12,15H,1-8H2,(H,16,17,18)
InChIKeyZFFZWLQPQABQQK-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.67
Rot. Bonds2

About 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 66469339) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID66469339
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESC1CCC2NC(c3nc(C4CC4)n[nH]3)CCC2C1
InChIInChI=1S/C14H22N4/c1-2-4-11-9(3-1)7-8-12(15-11)14-16-13(17-18-14)10-5-6-10/h9-12,15H,1-8H2,(H,16,17,18)
InChIKeyZFFZWLQPQABQQK-UHFFFAOYSA-N
XLogP2.67
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 66469339) is 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is C1CCC2NC(c3nc(C4CC4)n[nH]3)CCC2C1.
What is the InChIKey of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is ZFFZWLQPQABQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-2-4-11-9(3-1)7-8-12(15-11)14-16-13(17-18-14)10-5-6-10/h9-12,15H,1-8H2,(H,16,17,18).
What are the key properties of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 246.36 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 66469339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).