1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole

C23H21N3 — CID 56650046

IUPAC1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole
SMILESCc1cccc(/C=C/C(c2cccc(C)c2)n2nnc3ccccc32)c1
InChIInChI=1S/C23H21N3/c1-17-7-5-9-19(15-17)13-14-22(20-10-6-8-18(2)16-20)26-23-12-4-3-11-21(23)24-25-26/h3-16,22H,1-2H3/b14-13+
InChIKeyDDDJBRBDAMQBOR-BUHFOSPRSA-N
MW339.44 g/mol
LogP5.35
Rot. Bonds4

About 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole

1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole (PubChem CID 56650046) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole.

Molecular Properties

Compound Name1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole
PubChem CID56650046
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole
SMILESCc1cccc(/C=C/C(c2cccc(C)c2)n2nnc3ccccc32)c1
InChIInChI=1S/C23H21N3/c1-17-7-5-9-19(15-17)13-14-22(20-10-6-8-18(2)16-20)26-23-12-4-3-11-21(23)24-25-26/h3-16,22H,1-2H3/b14-13+
InChIKeyDDDJBRBDAMQBOR-BUHFOSPRSA-N
XLogP5.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole?
The IUPAC name of 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole (CID 56650046) is 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole.
What is the SMILES notation for 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole?
The canonical SMILES for 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole is Cc1cccc(/C=C/C(c2cccc(C)c2)n2nnc3ccccc32)c1.
What is the InChIKey of 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole?
The InChIKey is DDDJBRBDAMQBOR-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H21N3/c1-17-7-5-9-19(15-17)13-14-22(20-10-6-8-18(2)16-20)26-23-12-4-3-11-21(23)24-25-26/h3-16,22H,1-2H3/b14-13+.
What are the key properties of 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole?
1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole has a molecular weight of 339.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole is sourced from PubChem (CID 56650046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).