2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

C20H19BrN4OS — CID 130444504

IUPAC2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCc1ccc(C2=C(c3ncn[nH]3)C(=O)NC(C)(c3ccc(Br)cc3)C2)s1
InChIInChI=1S/C20H19BrN4OS/c1-3-14-8-9-16(27-14)15-10-20(2,12-4-6-13(21)7-5-12)24-19(26)17(15)18-22-11-23-25-18/h4-9,11H,3,10H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyYCEQMWAUURAJMJ-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.54
Rot. Bonds4

About 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (PubChem CID 130444504) has the molecular formula C20H19BrN4OS and a molecular weight of 443.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
PubChem CID130444504
Molecular FormulaC20H19BrN4OS
Molecular Weight443.37 g/mol
Exact Mass442.05
IUPAC Name2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCc1ccc(C2=C(c3ncn[nH]3)C(=O)NC(C)(c3ccc(Br)cc3)C2)s1
InChIInChI=1S/C20H19BrN4OS/c1-3-14-8-9-16(27-14)15-10-20(2,12-4-6-13(21)7-5-12)24-19(26)17(15)18-22-11-23-25-18/h4-9,11H,3,10H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyYCEQMWAUURAJMJ-UHFFFAOYSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The IUPAC name of 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (CID 130444504) is 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is CCc1ccc(C2=C(c3ncn[nH]3)C(=O)NC(C)(c3ccc(Br)cc3)C2)s1.
What is the InChIKey of 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The InChIKey is YCEQMWAUURAJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4OS/c1-3-14-8-9-16(27-14)15-10-20(2,12-4-6-13(21)7-5-12)24-19(26)17(15)18-22-11-23-25-18/h4-9,11H,3,10H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one has a molecular weight of 443.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130444504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).