4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine

C19H26N4 — CID 143046839

IUPAC4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCN1CCC(c2nnc(C3(C4=CCC=CC=C4)CC3)n2C)CC1
InChIInChI=1S/C19H26N4/c1-22-13-9-15(10-14-22)17-20-21-18(23(17)2)19(11-12-19)16-7-5-3-4-6-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyNEONCHSULMWNTM-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.10
Rot. Bonds3

About 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine

4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine (PubChem CID 143046839) has the molecular formula C19H26N4 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine
PubChem CID143046839
Molecular FormulaC19H26N4
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCN1CCC(c2nnc(C3(C4=CCC=CC=C4)CC3)n2C)CC1
InChIInChI=1S/C19H26N4/c1-22-13-9-15(10-14-22)17-20-21-18(23(17)2)19(11-12-19)16-7-5-3-4-6-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyNEONCHSULMWNTM-UHFFFAOYSA-N
XLogP3.10
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine with MolForge

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Related Compounds

(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
CID 164629944
6-[4-[(2E)-penta-2,4-dien-2-yl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 117973550
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-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone
CID 143046829
ethane;3-[1-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]-4-methyl-5-[4-(nitrosomethyl)cyclohexyl]-1,2,4-triazole
CID 143046879
3-Cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
CID 143307307
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-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;ethane
CID 145023612
4-[3-(3-Bicyclo[4.1.0]hepta-2,4-dienyl)-5-methyl-1,2,4-triazol-4-yl]piperidine
CID 164006527
3-(1-Cyclohexa-1,5-dien-1-yl-3-methylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 164164503
2-(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
CID 128274666

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine?
The IUPAC name of 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine (CID 143046839) is 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine?
The canonical SMILES for 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine is CN1CCC(c2nnc(C3(C4=CCC=CC=C4)CC3)n2C)CC1.
What is the InChIKey of 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine?
The InChIKey is NEONCHSULMWNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-22-13-9-15(10-14-22)17-20-21-18(23(17)2)19(11-12-19)16-7-5-3-4-6-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3.
What are the key properties of 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine?
4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine has a molecular weight of 310.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine is sourced from PubChem (CID 143046839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).