3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole

C16H21N3 — CID 143307307

IUPAC3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
SMILESC=CCC(C)(C)c1nnc(C2=CCC=CC=C2)n1C
InChIInChI=1S/C16H21N3/c1-5-12-16(2,3)15-18-17-14(19(15)4)13-10-8-6-7-9-11-13/h5-8,10-11H,1,9,12H2,2-4H3
InChIKeyRVNDOMAPUMZKBH-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.57
Rot. Bonds4

About 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole

3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole (PubChem CID 143307307) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
PubChem CID143307307
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
SMILESC=CCC(C)(C)c1nnc(C2=CCC=CC=C2)n1C
InChIInChI=1S/C16H21N3/c1-5-12-16(2,3)15-18-17-14(19(15)4)13-10-8-6-7-9-11-13/h5-8,10-11H,1,9,12H2,2-4H3
InChIKeyRVNDOMAPUMZKBH-UHFFFAOYSA-N
XLogP3.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-but-2-en-2-yl]-5-[1-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]cyclobutyl]-4-methyl-1,2,4-triazole
CID 142840500
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-cyclohexa-2,4-dien-1-yl-5H-[1,2,4]triazolo[4,3-c][3]benzazepine
CID 88439213
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
4-(6-Methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
CID 123155448
3-[(2Z,3Z)-2-ethylidenehexa-3,5-dienyl]-4,5-dimethyl-1,2,4-triazole
CID 141879735
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole;ethane;ethene;prop-1-ene
CID 143046816
3-(4-Chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
CID 143912405
3-Cyclohexa-1,5-dien-1-yl-4-methyl-1,2,4-triazole;ethane
CID 143936249
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 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole?
The IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole (CID 143307307) is 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole is C=CCC(C)(C)c1nnc(C2=CCC=CC=C2)n1C.
What is the InChIKey of 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole?
The InChIKey is RVNDOMAPUMZKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-5-12-16(2,3)15-18-17-14(19(15)4)13-10-8-6-7-9-11-13/h5-8,10-11H,1,9,12H2,2-4H3.
What are the key properties of 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole?
3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole has a molecular weight of 255.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole is sourced from PubChem (CID 143307307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).