[4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone

C26H25N3O — CID 44518680

IUPAC[4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone
SMILESCCCCc1nnn(-c2ccccc2C)c1-c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O/c1-3-4-13-23-25(29(28-27-23)24-14-9-8-10-19(24)2)20-15-17-22(18-16-20)26(30)21-11-6-5-7-12-21/h5-12,14-18H,3-4,13H2,1-2H3
InChIKeyMXCBGOTTZYEZMV-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.82
Rot. Bonds7

About [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone

[4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone (PubChem CID 44518680) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone
PubChem CID44518680
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name[4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone
SMILESCCCCc1nnn(-c2ccccc2C)c1-c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O/c1-3-4-13-23-25(29(28-27-23)24-14-9-8-10-19(24)2)20-15-17-22(18-16-20)26(30)21-11-6-5-7-12-21/h5-12,14-18H,3-4,13H2,1-2H3
InChIKeyMXCBGOTTZYEZMV-UHFFFAOYSA-N
XLogP5.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone (CID 44518680) is [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone is CCCCc1nnn(-c2ccccc2C)c1-c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone?
The InChIKey is MXCBGOTTZYEZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-3-4-13-23-25(29(28-27-23)24-14-9-8-10-19(24)2)20-15-17-22(18-16-20)26(30)21-11-6-5-7-12-21/h5-12,14-18H,3-4,13H2,1-2H3.
What are the key properties of [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone?
[4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone has a molecular weight of 395.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-butyl-3-(2-methylphenyl)triazol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 44518680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).