1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile

C18H15F3N4O — CID 123487331

IUPAC1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile
SMILESCCCOc1ccc(-c2cc(C#N)c3nnn(C)c3c2)cc1C(F)(F)F
InChIInChI=1S/C18H15F3N4O/c1-3-6-26-16-5-4-11(8-14(16)18(19,20)21)12-7-13(10-22)17-15(9-12)25(2)24-23-17/h4-5,7-9H,3,6H2,1-2H3
InChIKeyVLQMNXABDYYIRA-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.31
Rot. Bonds4

About 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile

1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile (PubChem CID 123487331) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile
PubChem CID123487331
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile
SMILESCCCOc1ccc(-c2cc(C#N)c3nnn(C)c3c2)cc1C(F)(F)F
InChIInChI=1S/C18H15F3N4O/c1-3-6-26-16-5-4-11(8-14(16)18(19,20)21)12-7-13(10-22)17-15(9-12)25(2)24-23-17/h4-5,7-9H,3,6H2,1-2H3
InChIKeyVLQMNXABDYYIRA-UHFFFAOYSA-N
XLogP4.31
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile (CID 123487331) is 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile is CCCOc1ccc(-c2cc(C#N)c3nnn(C)c3c2)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile?
The InChIKey is VLQMNXABDYYIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O/c1-3-6-26-16-5-4-11(8-14(16)18(19,20)21)12-7-13(10-22)17-15(9-12)25(2)24-23-17/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile?
1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile has a molecular weight of 360.34 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-propoxy-3-(trifluoromethyl)phenyl]benzotriazole-4-carbonitrile is sourced from PubChem (CID 123487331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).