4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium

C8H10N3+ — CID 102414366

IUPAC4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium
SMILESCn1c[n+](C2=CC=CC2)cn1
InChIInChI=1S/C8H10N3/c1-10-7-11(6-9-10)8-4-2-3-5-8/h2-4,6-7H,5H2,1H3/q+1
InChIKeyDOLOGGIWPOJVFY-UHFFFAOYSA-N
MW148.19 g/mol
LogP0.51
Rot. Bonds1

About 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium

4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium (PubChem CID 102414366) has the molecular formula C8H10N3+ and a molecular weight of 148.19 g/mol. Its IUPAC name is 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium
PubChem CID102414366
Molecular FormulaC8H10N3+
Molecular Weight148.19 g/mol
Exact Mass148.09
IUPAC Name4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium
SMILESCn1c[n+](C2=CC=CC2)cn1
InChIInChI=1S/C8H10N3/c1-10-7-11(6-9-10)8-4-2-3-5-8/h2-4,6-7H,5H2,1H3/q+1
InChIKeyDOLOGGIWPOJVFY-UHFFFAOYSA-N
XLogP0.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Penta-2,4-dien-2-yl-1,2,4-triazole
CID 123196107
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-[(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
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
4-(4-Methylcyclohepta-1,3,6-trien-1-yl)-1,2,4-triazole
CID 142096298
1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
CID 142161864
1-[(2E)-penta-2,4-dien-2-yl]-1,2,4-triazole
CID 142802630
4-(4-Methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole
CID 143130125
(2E,4Z)-4-(1,2,4-triazol-4-ylmethyl)hexa-2,4-dien-3-amine
CID 143400028

Frequently Asked Questions

What is the IUPAC name of 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium?
The IUPAC name of 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium (CID 102414366) is 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium?
The canonical SMILES for 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium is Cn1c[n+](C2=CC=CC2)cn1.
What is the InChIKey of 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium?
The InChIKey is DOLOGGIWPOJVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N3/c1-10-7-11(6-9-10)8-4-2-3-5-8/h2-4,6-7H,5H2,1H3/q+1.
What are the key properties of 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium?
4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium has a molecular weight of 148.19 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopenta-1,3-dien-1-yl-1-methyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 102414366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).