2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one

C20H17ClFN5O3S — CID 4974350

IUPAC2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(CCc3n[nH]c(=S)n3-c3ccc(F)c(Cl)c3)c(=O)c2c1OC
InChIInChI=1S/C20H17ClFN5O3S/c1-29-15-6-3-11-10-23-26(19(28)17(11)18(15)30-2)8-7-16-24-25-20(31)27(16)12-4-5-14(22)13(21)9-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,31)
InChIKeyYPTPXNUGCPEOKT-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.69
Rot. Bonds6

About 2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one

2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one (PubChem CID 4974350) has the molecular formula C20H17ClFN5O3S and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one
PubChem CID4974350
Molecular FormulaC20H17ClFN5O3S
Molecular Weight461.91 g/mol
Exact Mass461.07
IUPAC Name2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(CCc3n[nH]c(=S)n3-c3ccc(F)c(Cl)c3)c(=O)c2c1OC
InChIInChI=1S/C20H17ClFN5O3S/c1-29-15-6-3-11-10-23-26(19(28)17(11)18(15)30-2)8-7-16-24-25-20(31)27(16)12-4-5-14(22)13(21)9-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,31)
InChIKeyYPTPXNUGCPEOKT-UHFFFAOYSA-N
XLogP3.69
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?
The IUPAC name of 2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one (CID 4974350) is 2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?
The canonical SMILES for 2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(CCc3n[nH]c(=S)n3-c3ccc(F)c(Cl)c3)c(=O)c2c1OC.
What is the InChIKey of 2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?
The InChIKey is YPTPXNUGCPEOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3S/c1-29-15-6-3-11-10-23-26(19(28)17(11)18(15)30-2)8-7-16-24-25-20(31)27(16)12-4-5-14(22)13(21)9-12/h3-6,9-10H,7-8H2,1-2H3,(H,25,31).
What are the key properties of 2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?
2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one has a molecular weight of 461.91 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 4974350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).