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

C9H11N3 — CID 149422163

IUPAC3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole
SMILESCn1cnc(C2C=CC=CC2)n1
InChIInChI=1S/C9H11N3/c1-12-7-10-9(11-12)8-5-3-2-4-6-8/h2-5,7-8H,6H2,1H3
InChIKeyYTJUEXMNLVHJOO-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.41
Rot. Bonds1

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

3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole (PubChem CID 149422163) 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-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole
PubChem CID149422163
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole
SMILESCn1cnc(C2C=CC=CC2)n1
InChIInChI=1S/C9H11N3/c1-12-7-10-9(11-12)8-5-3-2-4-6-8/h2-5,7-8H,6H2,1H3
InChIKeyYTJUEXMNLVHJOO-UHFFFAOYSA-N
XLogP1.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Fluoro-6-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
CID 150035683
Chlorozinc(1+);1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162866
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
5-Cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
CID 66886607
4-Methyl-3-pent-3-enyl-1,2,4-triazole
CID 69341903
5-cyclohexa-2,4-dien-1-yl-1H-1,2,4-triazole
CID 69763244
1-(Cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole
CID 89218488
4-(6-Methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
CID 123155448
3-(6-Ethylocta-4,6-dienyl)-1-methyl-1,2,4-triazole
CID 123513251
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
1-(2-Ethylbuta-1,3-dienyl)-5-propyl-1,2,4-triazole
CID 123994001
5-[(3-methylcyclohepta-1,4,6-trien-1-yl)methyl]-1H-1,2,4-triazole
CID 124021324

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole (CID 149422163) is 3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole is Cn1cnc(C2C=CC=CC2)n1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole?
The InChIKey is YTJUEXMNLVHJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-12-7-10-9(11-12)8-5-3-2-4-6-8/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole?
3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-1-methyl-1,2,4-triazole is sourced from PubChem (CID 149422163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).