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

C25H25N5O — CID 3896976

IUPAC[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)cc1
InChIInChI=1S/C25H25N5O/c1-25(2,3)21-13-11-19(12-14-21)23(31)30-24(27-16-18-8-5-4-6-9-18)28-22(29-30)20-10-7-15-26-17-20/h4-15,17H,16H2,1-3H3,(H,27,28,29)
InChIKeyHRCOYRMJWIRROR-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.94
Rot. Bonds5

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

[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 3896976) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID3896976
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)cc1
InChIInChI=1S/C25H25N5O/c1-25(2,3)21-13-11-19(12-14-21)23(31)30-24(27-16-18-8-5-4-6-9-18)28-22(29-30)20-10-7-15-26-17-20/h4-15,17H,16H2,1-3H3,(H,27,28,29)
InChIKeyHRCOYRMJWIRROR-UHFFFAOYSA-N
XLogP4.94
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 4041763
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 3296582
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
3-[[(2-benzoyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)amino]methyl]benzonitrile
CID 67450258
phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 67450762
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 2972353
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
(4-fluorophenyl)-[5-[(2-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 7337612
[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3547667
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759
1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3899033

Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone (CID 3896976) is [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)cc1.
What is the InChIKey of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is HRCOYRMJWIRROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-25(2,3)21-13-11-19(12-14-21)23(31)30-24(27-16-18-8-5-4-6-9-18)28-22(29-30)20-10-7-15-26-17-20/h4-15,17H,16H2,1-3H3,(H,27,28,29).
What are the key properties of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone?
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 411.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 3896976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).