3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H21ClN4O3S — CID 136939890

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)cc1OC
InChIInChI=1S/C25H21ClN4O3S/c1-32-20-12-9-16(13-21(20)33-2)23-27-19-6-4-3-5-18(19)22-24(31)28-25(29-30(22)23)34-14-15-7-10-17(26)11-8-15/h3-13,23H,14H2,1-2H3,(H,28,29,31)
InChIKeyTXHBCMQCNDVPQM-UHFFFAOYSA-N
MW492.99 g/mol
LogP3.43
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939890) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939890
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)cc1OC
InChIInChI=1S/C25H21ClN4O3S/c1-32-20-12-9-16(13-21(20)33-2)23-27-19-6-4-3-5-18(19)22-24(31)28-25(29-30(22)23)34-14-15-7-10-17(26)11-8-15/h3-13,23H,14H2,1-2H3,(H,28,29,31)
InChIKeyTXHBCMQCNDVPQM-UHFFFAOYSA-N
XLogP3.43
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-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 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939890) is 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)cc1OC.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is TXHBCMQCNDVPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-32-20-12-9-16(13-21(20)33-2)23-27-19-6-4-3-5-18(19)22-24(31)28-25(29-30(22)23)34-14-15-7-10-17(26)11-8-15/h3-13,23H,14H2,1-2H3,(H,28,29,31).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 492.99 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).