7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C17H22N4O2 — CID 502192

IUPAC7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCCc1nc2n(n1)C(c1ccc(OC)cc1)CC(=O)N2
InChIInChI=1S/C17H22N4O2/c1-3-4-5-6-15-18-17-19-16(22)11-14(21(17)20-15)12-7-9-13(23-2)10-8-12/h7-10,14H,3-6,11H2,1-2H3,(H,18,19,20,22)
InChIKeyHMRAPPHFKBWQRQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.95
Rot. Bonds6

About 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 502192) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID502192
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCCc1nc2n(n1)C(c1ccc(OC)cc1)CC(=O)N2
InChIInChI=1S/C17H22N4O2/c1-3-4-5-6-15-18-17-19-16(22)11-14(21(17)20-15)12-7-9-13(23-2)10-8-12/h7-10,14H,3-6,11H2,1-2H3,(H,18,19,20,22)
InChIKeyHMRAPPHFKBWQRQ-UHFFFAOYSA-N
XLogP2.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-Hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3563899
7-(2-Ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3642325
5,7-Bis(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3734625
1-[7-(4-Methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 3146675
2-(3-Hydroxypropyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4169705
2-(3-Hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4580748
7-(4-Methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 645489
7-(4-Methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 662637
2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 663529
3-(4-methoxyphenyl)-1-(phenylacetyl)-1H-1,2,4-triazol-5-amine
CID 753277
7-(2-Ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3245430
7-(3,4-Dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5226398

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 502192) is 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCCCc1nc2n(n1)C(c1ccc(OC)cc1)CC(=O)N2.
What is the InChIKey of 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is HMRAPPHFKBWQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-4-5-6-15-18-17-19-16(22)11-14(21(17)20-15)12-7-9-13(23-2)10-8-12/h7-10,14H,3-6,11H2,1-2H3,(H,18,19,20,22).
What are the key properties of 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 314.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2-pentyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 502192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).