[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone

C27H28N4O2 — CID 4041763

IUPAC[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
SMILESCOc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C27H28N4O2/c1-27(2,3)22-14-10-21(11-15-22)25(32)31-26(28-18-19-8-6-5-7-9-19)29-24(30-31)20-12-16-23(33-4)17-13-20/h5-17H,18H2,1-4H3,(H,28,29,30)
InChIKeyXPOSXUYBTYJOOB-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.55
Rot. Bonds6

About [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone

[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 4041763) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID4041763
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
SMILESCOc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C27H28N4O2/c1-27(2,3)22-14-10-21(11-15-22)25(32)31-26(28-18-19-8-6-5-7-9-19)29-24(30-31)20-12-16-23(33-4)17-13-20/h5-17H,18H2,1-4H3,(H,28,29,30)
InChIKeyXPOSXUYBTYJOOB-UHFFFAOYSA-N
XLogP5.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 2972630
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 5137673
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3896976
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 22332266
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3887378

Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone (CID 4041763) is [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone is COc1ccc(-c2nc(NCc3ccccc3)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is XPOSXUYBTYJOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-27(2,3)22-14-10-21(11-15-22)25(32)31-26(28-18-19-8-6-5-7-9-19)29-24(30-31)20-12-16-23(33-4)17-13-20/h5-17H,18H2,1-4H3,(H,28,29,30).
What are the key properties of [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 440.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 4041763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).