toluene;1H-1,2,4-triazole

C9H11N3 — CID 158008984

IUPACtoluene;1H-1,2,4-triazole
SMILESCc1ccccc1.c1nc[nH]n1
InChIInChI=1S/C7H8.C2H3N3/c1-7-5-3-2-4-6-7;1-3-2-5-4-1/h2-6H,1H3;1-2H,(H,3,4,5)
InChIKeyFEQLQOCMMPKONI-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.80
Rot. Bonds

About toluene;1H-1,2,4-triazole

toluene;1H-1,2,4-triazole (PubChem CID 158008984) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is toluene;1H-1,2,4-triazole.

Molecular Properties

Compound Nametoluene;1H-1,2,4-triazole
PubChem CID158008984
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Nametoluene;1H-1,2,4-triazole
SMILESCc1ccccc1.c1nc[nH]n1
InChIInChI=1S/C7H8.C2H3N3/c1-7-5-3-2-4-6-7;1-3-2-5-4-1/h2-6H,1H3;1-2H,(H,3,4,5)
InChIKeyFEQLQOCMMPKONI-UHFFFAOYSA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of toluene;1H-1,2,4-triazole?
The IUPAC name of toluene;1H-1,2,4-triazole (CID 158008984) is toluene;1H-1,2,4-triazole.
What is the SMILES notation for toluene;1H-1,2,4-triazole?
The canonical SMILES for toluene;1H-1,2,4-triazole is Cc1ccccc1.c1nc[nH]n1.
What is the InChIKey of toluene;1H-1,2,4-triazole?
The InChIKey is FEQLQOCMMPKONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C2H3N3/c1-7-5-3-2-4-6-7;1-3-2-5-4-1/h2-6H,1H3;1-2H,(H,3,4,5).
What are the key properties of toluene;1H-1,2,4-triazole?
toluene;1H-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for toluene;1H-1,2,4-triazole is sourced from PubChem (CID 158008984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).