4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole

C10H11N3 — CID 142096298

IUPAC4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole
SMILESCC1=CC=C(n2cnnc2)C=CC1
InChIInChI=1S/C10H11N3/c1-9-3-2-4-10(6-5-9)13-7-11-12-8-13/h2,4-8H,3H2,1H3
InChIKeySTRVTFRJFVKXRB-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.03
Rot. Bonds1

About 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole

4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole (PubChem CID 142096298) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole
PubChem CID142096298
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole
SMILESCC1=CC=C(n2cnnc2)C=CC1
InChIInChI=1S/C10H11N3/c1-9-3-2-4-10(6-5-9)13-7-11-12-8-13/h2,4-8H,3H2,1H3
InChIKeySTRVTFRJFVKXRB-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2E,4Z)-4-ethyl-6-fluorohepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 153554111
4-[(1E,3Z)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-2-yl]-1,2,4-triazole
CID 89435757
4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685
1-Hepta-2,4-dien-3-yl-1,2,4-triazole
CID 123947835
4-[(3E,5E)-6-ethenyl-7-ethyldodeca-1,3,5-trien-3-yl]-1,2,4-triazole
CID 130220747
4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 130436682
1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole
CID 134553219
1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine
CID 135233074
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 139437223
4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
CID 141917361
1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
CID 142161864
4-(4-Methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole
CID 143130125

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole?
The IUPAC name of 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole (CID 142096298) is 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole?
The canonical SMILES for 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole is CC1=CC=C(n2cnnc2)C=CC1.
What is the InChIKey of 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole?
The InChIKey is STRVTFRJFVKXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-9-3-2-4-10(6-5-9)13-7-11-12-8-13/h2,4-8H,3H2,1H3.
What are the key properties of 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole?
4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole has a molecular weight of 173.22 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole is sourced from PubChem (CID 142096298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).