8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C20H14ClN5OS — CID 171807093

IUPAC8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(Cl)cc3)c(-c3cccc(C)n3)nn2c(=O)[nH]1
InChIInChI=1S/C20H14ClN5OS/c1-3-11-28-19-23-18-16(13-7-9-14(21)10-8-13)17(25-26(18)20(27)24-19)15-6-4-5-12(2)22-15/h1,4-10H,11H2,2H3,(H,23,24,27)
InChIKeyBXAULAVXKYBWPU-UHFFFAOYSA-N
MW407.89 g/mol
LogP3.83
Rot. Bonds4

About 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807093) has the molecular formula C20H14ClN5OS and a molecular weight of 407.89 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807093
Molecular FormulaC20H14ClN5OS
Molecular Weight407.89 g/mol
Exact Mass407.06
IUPAC Name8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(Cl)cc3)c(-c3cccc(C)n3)nn2c(=O)[nH]1
InChIInChI=1S/C20H14ClN5OS/c1-3-11-28-19-23-18-16(13-7-9-14(21)10-8-13)17(25-26(18)20(27)24-19)15-6-4-5-12(2)22-15/h1,4-10H,11H2,2H3,(H,23,24,27)
InChIKeyBXAULAVXKYBWPU-UHFFFAOYSA-N
XLogP3.83
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807093) is 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCSc1nc2c(-c3ccc(Cl)cc3)c(-c3cccc(C)n3)nn2c(=O)[nH]1.
What is the InChIKey of 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is BXAULAVXKYBWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5OS/c1-3-11-28-19-23-18-16(13-7-9-14(21)10-8-13)17(25-26(18)20(27)24-19)15-6-4-5-12(2)22-15/h1,4-10H,11H2,2H3,(H,23,24,27).
What are the key properties of 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 407.89 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).