6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C30H31ClN4O3S — CID 136939052

IUPAC6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2cc(Cl)c(OCc3ccccc3)c(OCC)c2)C(=O)N1
InChIInChI=1S/C30H31ClN4O3S/c1-3-5-11-16-39-30-33-29(36)26-22-14-9-10-15-24(22)32-28(35(26)34-30)21-17-23(31)27(25(18-21)37-4-2)38-19-20-12-7-6-8-13-20/h6-10,12-15,17-18,28H,3-5,11,16,19H2,1-2H3,(H,33,34,36)
InChIKeyCLZKXRHLHNJWGH-UHFFFAOYSA-N
MW563.12 g/mol
LogP5.38
Rot. Bonds10

About 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939052) has the molecular formula C30H31ClN4O3S and a molecular weight of 563.12 g/mol. Its IUPAC name is 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939052
Molecular FormulaC30H31ClN4O3S
Molecular Weight563.12 g/mol
Exact Mass562.18
IUPAC Name6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2cc(Cl)c(OCc3ccccc3)c(OCC)c2)C(=O)N1
InChIInChI=1S/C30H31ClN4O3S/c1-3-5-11-16-39-30-33-29(36)26-22-14-9-10-15-24(22)32-28(35(26)34-30)21-17-23(31)27(25(18-21)37-4-2)38-19-20-12-7-6-8-13-20/h6-10,12-15,17-18,28H,3-5,11,16,19H2,1-2H3,(H,33,34,36)
InChIKeyCLZKXRHLHNJWGH-UHFFFAOYSA-N
XLogP5.38
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939052) is 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=NC2c2cc(Cl)c(OCc3ccccc3)c(OCC)c2)C(=O)N1.
What is the InChIKey of 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CLZKXRHLHNJWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O3S/c1-3-5-11-16-39-30-33-29(36)26-22-14-9-10-15-24(22)32-28(35(26)34-30)21-17-23(31)27(25(18-21)37-4-2)38-19-20-12-7-6-8-13-20/h6-10,12-15,17-18,28H,3-5,11,16,19H2,1-2H3,(H,33,34,36).
What are the key properties of 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 563.12 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).