3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole

C16H22ClN3 — CID 143912405

IUPAC3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
SMILESCc1nc(C2=CC=C(Cl)CC=C2)nn1CCC(C)(C)C
InChIInChI=1S/C16H22ClN3/c1-12-18-15(13-6-5-7-14(17)9-8-13)19-20(12)11-10-16(2,3)4/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyOMNKRROXWYGJRQ-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.49
Rot. Bonds3

About 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole

3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole (PubChem CID 143912405) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
PubChem CID143912405
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
SMILESCc1nc(C2=CC=C(Cl)CC=C2)nn1CCC(C)(C)C
InChIInChI=1S/C16H22ClN3/c1-12-18-15(13-6-5-7-14(17)9-8-13)19-20(12)11-10-16(2,3)4/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyOMNKRROXWYGJRQ-UHFFFAOYSA-N
XLogP4.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,2-Dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
CID 58162148
Chlorozinc(1+);1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162866
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
Magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
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3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole
CID 89013361
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
2,8,8-Trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine
CID 91297419
3-Cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
CID 143307307
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
5-(4-Tert-butylcyclohepta-1,3,5-trien-1-yl)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 153610519
1-methyl-5-[(Z)-4-methyl-3-methylidenepent-1-enyl]-3-propan-2-yl-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole (CID 143912405) is 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole is Cc1nc(C2=CC=C(Cl)CC=C2)nn1CCC(C)(C)C.
What is the InChIKey of 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole?
The InChIKey is OMNKRROXWYGJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-12-18-15(13-6-5-7-14(17)9-8-13)19-20(12)11-10-16(2,3)4/h5-6,8-9H,7,10-11H2,1-4H3.
What are the key properties of 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole?
3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole has a molecular weight of 291.83 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 143912405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).