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

C15H14N4O2 — CID 50980637

IUPAC4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(-c3ccncc3)n[nH]c2=O)cc1
InChIInChI=1S/C15H14N4O2/c1-21-13-4-2-11(3-5-13)10-19-14(17-18-15(19)20)12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,18,20)
InChIKeyKQLGCYVOCQANNW-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.69
Rot. Bonds4

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

4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one (PubChem CID 50980637) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
PubChem CID50980637
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(-c3ccncc3)n[nH]c2=O)cc1
InChIInChI=1S/C15H14N4O2/c1-21-13-4-2-11(3-5-13)10-19-14(17-18-15(19)20)12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,18,20)
InChIKeyKQLGCYVOCQANNW-UHFFFAOYSA-N
XLogP1.69
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956526
4-[4-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-yl]pyridine
CID 59698734
4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90979962
4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 3088268
4-[(6-methoxy-3-pyridinyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62991408
3,4-bis(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858512
2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 23917722
4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50951092
3-(5-chloro-2-methoxyphenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one;methane
CID 160628984
4-[(5-chloro-2-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 10894281
4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858460
1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 88967852

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one (CID 50980637) is 4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(-c3ccncc3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
The InChIKey is KQLGCYVOCQANNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-21-13-4-2-11(3-5-13)10-19-14(17-18-15(19)20)12-6-8-16-9-7-12/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one?
4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one has a molecular weight of 282.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50980637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).