2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C18H14ClN5OS — CID 51174171

IUPAC2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CSc3n[nH]c(-c4ccc(Cl)cc4)n3)nc12
InChIInChI=1S/C18H14ClN5OS/c1-11-3-2-8-24-15(25)9-14(20-17(11)24)10-26-18-21-16(22-23-18)12-4-6-13(19)7-5-12/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyQZHFBVSZSUWVDG-UHFFFAOYSA-N
MW383.86 g/mol
LogP3.73
Rot. Bonds4

About 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 51174171) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID51174171
Molecular FormulaC18H14ClN5OS
Molecular Weight383.86 g/mol
Exact Mass383.06
IUPAC Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CSc3n[nH]c(-c4ccc(Cl)cc4)n3)nc12
InChIInChI=1S/C18H14ClN5OS/c1-11-3-2-8-24-15(25)9-14(20-17(11)24)10-26-18-21-16(22-23-18)12-4-6-13(19)7-5-12/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyQZHFBVSZSUWVDG-UHFFFAOYSA-N
XLogP3.73
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 51174171) is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)cc(CSc3n[nH]c(-c4ccc(Cl)cc4)n3)nc12.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QZHFBVSZSUWVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c1-11-3-2-8-24-15(25)9-14(20-17(11)24)10-26-18-21-16(22-23-18)12-4-6-13(19)7-5-12/h2-9H,10H2,1H3,(H,21,22,23).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 383.86 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51174171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).