4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole

C9H11N3 — CID 143130125

IUPAC4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole
SMILESCC1=CC=C(n2cnnc2)CC1
InChIInChI=1S/C9H11N3/c1-8-2-4-9(5-3-8)12-6-10-11-7-12/h2,4,6-7H,3,5H2,1H3
InChIKeyZCBAJZVAUQQDSD-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.86
Rot. Bonds1

About 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole

4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole (PubChem CID 143130125) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole
PubChem CID143130125
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole
SMILESCC1=CC=C(n2cnnc2)CC1
InChIInChI=1S/C9H11N3/c1-8-2-4-9(5-3-8)12-6-10-11-7-12/h2,4,6-7H,3,5H2,1H3
InChIKeyZCBAJZVAUQQDSD-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole?
The IUPAC name of 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole (CID 143130125) is 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole?
The canonical SMILES for 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole is CC1=CC=C(n2cnnc2)CC1.
What is the InChIKey of 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole?
The InChIKey is ZCBAJZVAUQQDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-8-2-4-9(5-3-8)12-6-10-11-7-12/h2,4,6-7H,3,5H2,1H3.
What are the key properties of 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole?
4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazole is sourced from PubChem (CID 143130125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).