3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole

C18H22ClN3 — CID 163831456

IUPAC3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole
SMILESClC1=CC=C(C2(c3nnc(C4CC4)n3C3CC3)CCC2)CC1
InChIInChI=1S/C18H22ClN3/c19-14-6-4-13(5-7-14)18(10-1-11-18)17-21-20-16(12-2-3-12)22(17)15-8-9-15/h4,6,12,15H,1-3,5,7-11H2
InChIKeyODZAZFCCZRSNNG-UHFFFAOYSA-N
MW315.85 g/mol
LogP4.76
Rot. Bonds4

About 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole

3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole (PubChem CID 163831456) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole
PubChem CID163831456
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC Name3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole
SMILESClC1=CC=C(C2(c3nnc(C4CC4)n3C3CC3)CCC2)CC1
InChIInChI=1S/C18H22ClN3/c19-14-6-4-13(5-7-14)18(10-1-11-18)17-21-20-16(12-2-3-12)22(17)15-8-9-15/h4,6,12,15H,1-3,5,7-11H2
InChIKeyODZAZFCCZRSNNG-UHFFFAOYSA-N
XLogP4.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-Chlorocyclohexa-1,3-dien-1-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 68198691
3-[1-(4-Chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole
CID 70639092
3,4-Dicyclopropyl-5-(1-methyl-4-pentylcyclohex-3-en-1-yl)-1,2,4-triazole
CID 70858493
3-[1-(4-Chlorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840617
3-(2-Chlorocyclohexa-2,4-dien-1-yl)-5-(3-fluoro-1-phenylcyclobutyl)-4-methyl-1,2,4-triazole;uranium
CID 163947383
3-[1-(4-Chloro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropyl]-4-cyclopropyl-5-(1-methylcyclopropyl)-1,2,4-triazole
CID 164060923

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole (CID 163831456) is 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole is ClC1=CC=C(C2(c3nnc(C4CC4)n3C3CC3)CCC2)CC1.
What is the InChIKey of 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole?
The InChIKey is ODZAZFCCZRSNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3/c19-14-6-4-13(5-7-14)18(10-1-11-18)17-21-20-16(12-2-3-12)22(17)15-8-9-15/h4,6,12,15H,1-3,5,7-11H2.
What are the key properties of 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole?
3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole has a molecular weight of 315.85 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorocyclohexa-1,3-dien-1-yl)cyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole is sourced from PubChem (CID 163831456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).