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

C19H21N5O2 — CID 4007214

IUPAC1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C19H21N5O2/c1-3-5-17(25)24-19(21-12-14-7-9-16(26-2)10-8-14)22-18(23-24)15-6-4-11-20-13-15/h4,6-11,13H,3,5,12H2,1-2H3,(H,21,22,23)
InChIKeyGPRVGNYBRCIJBM-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.40
Rot. Bonds7

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

1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 4007214) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one
PubChem CID4007214
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C19H21N5O2/c1-3-5-17(25)24-19(21-12-14-7-9-16(26-2)10-8-14)22-18(23-24)15-6-4-11-20-13-15/h4,6-11,13H,3,5,12H2,1-2H3,(H,21,22,23)
InChIKeyGPRVGNYBRCIJBM-UHFFFAOYSA-N
XLogP3.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one (CID 4007214) is 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1.
What is the InChIKey of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is GPRVGNYBRCIJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-5-17(25)24-19(21-12-14-7-9-16(26-2)10-8-14)22-18(23-24)15-6-4-11-20-13-15/h4,6-11,13H,3,5,12H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one?
1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 351.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 4007214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).