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

C18H15N5O2S — CID 1094078

IUPAC2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESCOc1ccc(-n2c(Cn3ncc4ccccc4c3=O)n[nH]c2=S)cc1
InChIInChI=1S/C18H15N5O2S/c1-25-14-8-6-13(7-9-14)23-16(20-21-18(23)26)11-22-17(24)15-5-3-2-4-12(15)10-19-22/h2-10H,11H2,1H3,(H,21,26)
InChIKeyCMKHWWKMFIZNGP-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.70
Rot. Bonds4

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

2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (PubChem CID 1094078) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
PubChem CID1094078
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESCOc1ccc(-n2c(Cn3ncc4ccccc4c3=O)n[nH]c2=S)cc1
InChIInChI=1S/C18H15N5O2S/c1-25-14-8-6-13(7-9-14)23-16(20-21-18(23)26)11-22-17(24)15-5-3-2-4-12(15)10-19-22/h2-10H,11H2,1H3,(H,21,26)
InChIKeyCMKHWWKMFIZNGP-UHFFFAOYSA-N
XLogP2.70
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (CID 1094078) is 2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is COc1ccc(-n2c(Cn3ncc4ccccc4c3=O)n[nH]c2=S)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The InChIKey is CMKHWWKMFIZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-25-14-8-6-13(7-9-14)23-16(20-21-18(23)26)11-22-17(24)15-5-3-2-4-12(15)10-19-22/h2-10H,11H2,1H3,(H,21,26).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one has a molecular weight of 365.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 1094078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).