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

C17H20ClN3 — CID 70639092

IUPAC3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole
SMILESClC1=CCC(C2(c3nnc(C4CC4)n3C3CC3)CC2)C=C1
InChIInChI=1S/C17H20ClN3/c18-13-5-3-12(4-6-13)17(9-10-17)16-20-19-15(11-1-2-11)21(16)14-7-8-14/h3,5-6,11-12,14H,1-2,4,7-10H2
InChIKeyJUBCXISPHOGXNS-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.22
Rot. Bonds4

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

3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole (PubChem CID 70639092) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole
PubChem CID70639092
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole
SMILESClC1=CCC(C2(c3nnc(C4CC4)n3C3CC3)CC2)C=C1
InChIInChI=1S/C17H20ClN3/c18-13-5-3-12(4-6-13)17(9-10-17)16-20-19-15(11-1-2-11)21(16)14-7-8-14/h3,5-6,11-12,14H,1-2,4,7-10H2
InChIKeyJUBCXISPHOGXNS-UHFFFAOYSA-N
XLogP4.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole (CID 70639092) is 3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole is ClC1=CCC(C2(c3nnc(C4CC4)n3C3CC3)CC2)C=C1.
What is the InChIKey of 3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole?
The InChIKey is JUBCXISPHOGXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c18-13-5-3-12(4-6-13)17(9-10-17)16-20-19-15(11-1-2-11)21(16)14-7-8-14/h3,5-6,11-12,14H,1-2,4,7-10H2.
What are the key properties of 3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole?
3-[1-(4-chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole has a molecular weight of 301.82 g/mol, XLogP of 4.22, 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-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole is sourced from PubChem (CID 70639092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).