3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole

C9H11N3 — CID 70331206

IUPAC3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2C=CC=CC2)n[nH]1
InChIInChI=1S/C9H11N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-5,8H,6H2,1H3,(H,10,11,12)
InChIKeyLQGZRUCBBMNACJ-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.71
Rot. Bonds1

About 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole

3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole (PubChem CID 70331206) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole
PubChem CID70331206
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2C=CC=CC2)n[nH]1
InChIInChI=1S/C9H11N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-5,8H,6H2,1H3,(H,10,11,12)
InChIKeyLQGZRUCBBMNACJ-UHFFFAOYSA-N
XLogP1.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole (CID 70331206) is 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole is Cc1nc(C2C=CC=CC2)n[nH]1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole?
The InChIKey is LQGZRUCBBMNACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-5,8H,6H2,1H3,(H,10,11,12).
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole?
3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 70331206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).