1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

C21H25N5O3 — CID 6501128

IUPAC1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C21H25N5O3/c1-21(2,3)19(27)26-20(24-18(25-26)15-7-6-10-22-13-15)23-12-14-8-9-16(28-4)17(11-14)29-5/h6-11,13H,12H2,1-5H3,(H,23,24,25)
InChIKeyZEPJHOMSKCMHPE-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.66
Rot. Bonds6

About 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 6501128) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID6501128
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C21H25N5O3/c1-21(2,3)19(27)26-20(24-18(25-26)15-7-6-10-22-13-15)23-12-14-8-9-16(28-4)17(11-14)29-5/h6-11,13H,12H2,1-5H3,(H,23,24,25)
InChIKeyZEPJHOMSKCMHPE-UHFFFAOYSA-N
XLogP3.66
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3535512
[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3547667
N-[(3,4-dimethoxyphenyl)methyl]-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133462771
(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
2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 7337546
1-[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3899033
[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
[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 6501108
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3897893
5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
CID 142770533

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (CID 6501128) is 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)C(C)(C)C)cc1OC.
What is the InChIKey of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZEPJHOMSKCMHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-21(2,3)19(27)26-20(24-18(25-26)15-7-6-10-22-13-15)23-12-14-8-9-16(28-4)17(11-14)29-5/h6-11,13H,12H2,1-5H3,(H,23,24,25).
What are the key properties of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 395.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 6501128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).