1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole

C17H25N3 — CID 143912395

IUPAC1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole
SMILESCC1=CC2CC2(c2nc(C)n(CCC(C)(C)C)n2)C=C1
InChIInChI=1S/C17H25N3/c1-12-6-7-17(11-14(17)10-12)15-18-13(2)20(19-15)9-8-16(3,4)5/h6-7,10,14H,8-9,11H2,1-5H3
InChIKeyMLOINRPEPOXLDP-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.80
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole

1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole (PubChem CID 143912395) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole
PubChem CID143912395
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole
SMILESCC1=CC2CC2(c2nc(C)n(CCC(C)(C)C)n2)C=C1
InChIInChI=1S/C17H25N3/c1-12-6-7-17(11-14(17)10-12)15-18-13(2)20(19-15)9-8-16(3,4)5/h6-7,10,14H,8-9,11H2,1-5H3
InChIKeyMLOINRPEPOXLDP-UHFFFAOYSA-N
XLogP3.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1S)-cyclohex-3-en-1-yl]-1-cyclohexyl-3-cyclopropyl-1,2,4-triazole
CID 129615629
(5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297204
9-Methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine
CID 58110023
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
1-(4-Chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole
CID 123762136
1-(3,3-Dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane
CID 143912394
1-(3,3-Dimethylbutyl)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-5-methyl-1,2,4-triazole
CID 144083694
3-cyclopropyl-5-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-3-yl]-1-propan-2-yl-1,2,4-triazole
CID 156101122
1-(2-Bicyclo[4.1.0]hept-4-enylmethyl)-5-methyl-1,2,4-triazole
CID 163996097
5-[(1R)-cyclohex-3-en-1-yl]-1-cyclohexyl-3-cyclopropyl-1,2,4-triazole
CID 129615628
5-cyclohex-3-en-1-yl-1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazole
CID 131917010

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole?
The IUPAC name of 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole (CID 143912395) is 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole?
The canonical SMILES for 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole is CC1=CC2CC2(c2nc(C)n(CCC(C)(C)C)n2)C=C1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole?
The InChIKey is MLOINRPEPOXLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-12-6-7-17(11-14(17)10-12)15-18-13(2)20(19-15)9-8-16(3,4)5/h6-7,10,14H,8-9,11H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole?
1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole has a molecular weight of 271.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole is sourced from PubChem (CID 143912395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).