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

C22H19N5O2 — CID 5223330

IUPAC[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N5O2/c1-29-19-11-9-16(10-12-19)14-24-22-25-20(18-8-5-13-23-15-18)26-27(22)21(28)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3,(H,24,25,26)
InChIKeySBKDLUCGOBKRMP-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.65
Rot. Bonds6

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

[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 5223330) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID5223330
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N5O2/c1-29-19-11-9-16(10-12-19)14-24-22-25-20(18-8-5-13-23-15-18)26-27(22)21(28)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3,(H,24,25,26)
InChIKeySBKDLUCGOBKRMP-UHFFFAOYSA-N
XLogP3.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone (CID 5223330) is [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone is COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is SBKDLUCGOBKRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-29-19-11-9-16(10-12-19)14-24-22-25-20(18-8-5-13-23-15-18)26-27(22)21(28)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3,(H,24,25,26).
What are the key properties of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone?
[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 385.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-phenylmethanone is sourced from PubChem (CID 5223330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).