5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole

C10H13N3 — CID 134239613

IUPAC5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole
SMILESC=CCN1N=NC2=CC=C(C)CC21
InChIInChI=1S/C10H13N3/c1-3-6-13-10-7-8(2)4-5-9(10)11-12-13/h3-5,10H,1,6-7H2,2H3
InChIKeyNCXOHWMCYNDFKY-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.46
Rot. Bonds2

About 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole

5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole (PubChem CID 134239613) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole
PubChem CID134239613
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole
SMILESC=CCN1N=NC2=CC=C(C)CC21
InChIInChI=1S/C10H13N3/c1-3-6-13-10-7-8(2)4-5-9(10)11-12-13/h3-5,10H,1,6-7H2,2H3
InChIKeyNCXOHWMCYNDFKY-UHFFFAOYSA-N
XLogP2.46
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole?
The IUPAC name of 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole (CID 134239613) is 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole?
The canonical SMILES for 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole is C=CCN1N=NC2=CC=C(C)CC21.
What is the InChIKey of 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole?
The InChIKey is NCXOHWMCYNDFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-3-6-13-10-7-8(2)4-5-9(10)11-12-13/h3-5,10H,1,6-7H2,2H3.
What are the key properties of 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole?
5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole has a molecular weight of 175.23 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 134239613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).