1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole

C17H26ClN3 — CID 123762136

IUPAC1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole
SMILESCCCC(CC)c1nc(C)nn1C1C=CC(Cl)=C(C)C1C
InChIInChI=1S/C17H26ClN3/c1-6-8-14(7-2)17-19-13(5)20-21(17)16-10-9-15(18)11(3)12(16)4/h9-10,12,14,16H,6-8H2,1-5H3
InChIKeyWRUMNDAPYREHAJ-UHFFFAOYSA-N
MW307.87 g/mol
LogP5.14
Rot. Bonds5

About 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole

1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole (PubChem CID 123762136) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole
PubChem CID123762136
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole
SMILESCCCC(CC)c1nc(C)nn1C1C=CC(Cl)=C(C)C1C
InChIInChI=1S/C17H26ClN3/c1-6-8-14(7-2)17-19-13(5)20-21(17)16-10-9-15(18)11(3)12(16)4/h9-10,12,14,16H,6-8H2,1-5H3
InChIKeyWRUMNDAPYREHAJ-UHFFFAOYSA-N
XLogP5.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-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

Related Compounds

5-[(1S)-cyclohex-3-en-1-yl]-1-cyclohexyl-3-cyclopropyl-1,2,4-triazole
CID 129615629
7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605436
5-cyclohexa-2,4-dien-1-yl-2-(3,3-dimethylhex-1-en-2-yl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175613534
2-[3-(2-Methylpropyl)-5-[2-(2,3,5-trimethyl-3,4-dihydropyrazol-4-yl)ethyl]-1,2,4-triazol-1-yl]-2,3-dihydropyridine
CID 68030237
3-[1-(4-Chlorocyclohexa-2,4-dien-1-yl)cyclopropyl]-4,5-dicyclopropyl-1,2,4-triazole
CID 70639092
2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 70887216
3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole
CID 89013361
2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137412608
5-Cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole
CID 141302367
4-[3-(Cyclohepta-2,4-dien-1-ylmethyl)-5-ethyl-1,2,4-triazol-1-yl]piperidine
CID 142910498
3-(4-Chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
CID 143912367
1-(3,3-Dimethylbutyl)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-5-methyl-1,2,4-triazole
CID 144083694

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole (CID 123762136) is 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole is CCCC(CC)c1nc(C)nn1C1C=CC(Cl)=C(C)C1C.
What is the InChIKey of 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole?
The InChIKey is WRUMNDAPYREHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-6-8-14(7-2)17-19-13(5)20-21(17)16-10-9-15(18)11(3)12(16)4/h9-10,12,14,16H,6-8H2,1-5H3.
What are the key properties of 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole?
1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole has a molecular weight of 307.87 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole is sourced from PubChem (CID 123762136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).