[4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone

C27H27N3O — CID 24793584

IUPAC[4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
SMILESCCCCCc1ccc(-c2cn(Cc3ccc(C(=O)c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C27H27N3O/c1-2-3-5-8-21-11-15-23(16-12-21)26-20-30(29-28-26)19-22-13-17-25(18-14-22)27(31)24-9-6-4-7-10-24/h4,6-7,9-18,20H,2-3,5,8,19H2,1H3
InChIKeyGWIHQCKSEFZURR-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.96
Rot. Bonds9

About [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone

[4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone (PubChem CID 24793584) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
PubChem CID24793584
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name[4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
SMILESCCCCCc1ccc(-c2cn(Cc3ccc(C(=O)c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C27H27N3O/c1-2-3-5-8-21-11-15-23(16-12-21)26-20-30(29-28-26)19-22-13-17-25(18-14-22)27(31)24-9-6-4-7-10-24/h4,6-7,9-18,20H,2-3,5,8,19H2,1H3
InChIKeyGWIHQCKSEFZURR-UHFFFAOYSA-N
XLogP5.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone (CID 24793584) is [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone is CCCCCc1ccc(-c2cn(Cc3ccc(C(=O)c4ccccc4)cc3)nn2)cc1.
What is the InChIKey of [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone?
The InChIKey is GWIHQCKSEFZURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-2-3-5-8-21-11-15-23(16-12-21)26-20-30(29-28-26)19-22-13-17-25(18-14-22)27(31)24-9-6-4-7-10-24/h4,6-7,9-18,20H,2-3,5,8,19H2,1H3.
What are the key properties of [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone?
[4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone has a molecular weight of 409.53 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 24793584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).