[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H25N5O5 — CID 3547667

IUPAC[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C25H25N5O5/c1-32-19-9-7-16(8-10-19)14-27-25-28-23(17-6-5-11-26-15-17)29-30(25)24(31)18-12-20(33-2)22(35-4)21(13-18)34-3/h5-13,15H,14H2,1-4H3,(H,27,28,29)
InChIKeyNDIIBRJZXXFUON-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.68
Rot. Bonds9

About [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 3547667) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID3547667
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C25H25N5O5/c1-32-19-9-7-16(8-10-19)14-27-25-28-23(17-6-5-11-26-15-17)29-30(25)24(31)18-12-20(33-2)22(35-4)21(13-18)34-3/h5-13,15H,14H2,1-4H3,(H,27,28,29)
InChIKeyNDIIBRJZXXFUON-UHFFFAOYSA-N
XLogP3.68
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3887378
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3897893
1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 6501128
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3899033
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
(4-fluorophenyl)-[5-[(2-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 7337612
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3896976
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 3296582
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 3547667) is [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is NDIIBRJZXXFUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-32-19-9-7-16(8-10-19)14-27-25-28-23(17-6-5-11-26-15-17)29-30(25)24(31)18-12-20(33-2)22(35-4)21(13-18)34-3/h5-13,15H,14H2,1-4H3,(H,27,28,29).
What are the key properties of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 475.51 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 3547667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).