1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C24H21N5O2 — CID 3899033

IUPAC1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)cc1
InChIInChI=1S/C24H21N5O2/c1-31-21-12-9-18(10-13-21)11-14-22(30)29-24(26-16-19-6-3-2-4-7-19)27-23(28-29)20-8-5-15-25-17-20/h2-15,17H,16H2,1H3,(H,26,27,28)
InChIKeyAKYMRYCOUSHRAL-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.31
Rot. Bonds7

About 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 3899033) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID3899033
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)cc1
InChIInChI=1S/C24H21N5O2/c1-31-21-12-9-18(10-13-21)11-14-22(30)29-24(26-16-19-6-3-2-4-7-19)27-23(28-29)20-8-5-15-25-17-20/h2-15,17H,16H2,1H3,(H,26,27,28)
InChIKeyAKYMRYCOUSHRAL-UHFFFAOYSA-N
XLogP4.31
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-1-[5-[(4-propan-2-ylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]prop-2-en-1-one;hydrochloride
CID 171150997
3-(4-methoxyphenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4675725
1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 3511906
3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4299952
3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 3287587
3-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 5041690
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3547667
3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 5025726
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
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3897893

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 3899033) is 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)cc1.
What is the InChIKey of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is AKYMRYCOUSHRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-31-21-12-9-18(10-13-21)11-14-22(30)29-24(26-16-19-6-3-2-4-7-19)27-23(28-29)20-8-5-15-25-17-20/h2-15,17H,16H2,1H3,(H,26,27,28).
What are the key properties of 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 411.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3899033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).