4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole

C10H11N3 — CID 123164824

IUPAC4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole
SMILESCn1cc(C2=CC=CCC=C2)nn1
InChIInChI=1S/C10H11N3/c1-13-8-10(11-12-13)9-6-4-2-3-5-7-9/h2,4-8H,3H2,1H3
InChIKeyDEBKHIPUDXWDIW-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.71
Rot. Bonds1

About 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole

4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole (PubChem CID 123164824) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole
PubChem CID123164824
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole
SMILESCn1cc(C2=CC=CCC=C2)nn1
InChIInChI=1S/C10H11N3/c1-13-8-10(11-12-13)9-6-4-2-3-5-7-9/h2,4-8H,3H2,1H3
InChIKeyDEBKHIPUDXWDIW-UHFFFAOYSA-N
XLogP1.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-Ethyl-3H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10058412
5-(1-Ethyl-1H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10375325
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
CID 129203743
1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole
CID 146643716
1-Tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole
CID 155426530
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
CID 166900186
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole
CID 167164547
1-tert-butyl-4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]triazole
CID 169801797
4,5-dimethyl-6H-pyrrolo[1,2-c][1,2,3]triazole
CID 12356911
4-Methyl-6H-pyrrolo[1,2-c][1,2,3]triazole
CID 12356912
1-Butyl-4-ethenyltriazole
CID 21679664
iridium;3-(1-methyltriazol-4-yl)-2H-pyridin-2-ide
CID 57746130

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole (CID 123164824) is 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole is Cn1cc(C2=CC=CCC=C2)nn1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole?
The InChIKey is DEBKHIPUDXWDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-13-8-10(11-12-13)9-6-4-2-3-5-7-9/h2,4-8H,3H2,1H3.
What are the key properties of 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole?
4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole has a molecular weight of 173.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-yl-1-methyltriazole is sourced from PubChem (CID 123164824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).