3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole

C15H22ClN3 — CID 143912367

IUPAC3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
SMILESCc1nc(C2=CC=C(Cl)CC2)nn1CCC(C)(C)C
InChIInChI=1S/C15H22ClN3/c1-11-17-14(12-5-7-13(16)8-6-12)18-19(11)10-9-15(2,3)4/h5,7H,6,8-10H2,1-4H3
InChIKeyCCTJOUCYBPWFHV-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.32
Rot. Bonds3

About 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole

3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole (PubChem CID 143912367) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
PubChem CID143912367
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
SMILESCc1nc(C2=CC=C(Cl)CC2)nn1CCC(C)(C)C
InChIInChI=1S/C15H22ClN3/c1-11-17-14(12-5-7-13(16)8-6-12)18-19(11)10-9-15(2,3)4/h5,7H,6,8-10H2,1-4H3
InChIKeyCCTJOUCYBPWFHV-UHFFFAOYSA-N
XLogP4.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(Chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole
CID 163541117
5-(2,2-Dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
CID 58162148
Magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
CID 58163012
3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole
CID 89013361
1-(4-Chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole
CID 123762136
3-(4-Chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
CID 143912405
1-(3,3-Dimethylbutyl)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-5-methyl-1,2,4-triazole
CID 144083694
8-(6-Chlorocyclohexa-1,5-dien-1-yl)-2-ethenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 144371470
3-Bromo-5-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 156478965
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 65616411
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-ethyl-1,2,4-triazole
CID 65616412
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-propyl-1,2,4-triazole
CID 65616413

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole (CID 143912367) is 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole is Cc1nc(C2=CC=C(Cl)CC2)nn1CCC(C)(C)C.
What is the InChIKey of 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole?
The InChIKey is CCTJOUCYBPWFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-11-17-14(12-5-7-13(16)8-6-12)18-19(11)10-9-15(2,3)4/h5,7H,6,8-10H2,1-4H3.
What are the key properties of 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole?
3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole has a molecular weight of 279.81 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 143912367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).