(6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H18Cl2N4OS — CID 137237912

IUPAC(6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccc(Cl)c2Cl)C(=O)N1
InChIInChI=1S/C20H18Cl2N4OS/c1-2-3-11-28-20-24-19(27)17-12-7-4-5-10-15(12)23-18(26(17)25-20)13-8-6-9-14(21)16(13)22/h4-10,18H,2-3,11H2,1H3,(H,24,25,27)/t18-/m0/s1
InChIKeyYITBLVRDVAEKTK-SFHVURJKSA-N
MW433.36 g/mol
LogP3.67
Rot. Bonds4

About (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237912) has the molecular formula C20H18Cl2N4OS and a molecular weight of 433.36 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237912
Molecular FormulaC20H18Cl2N4OS
Molecular Weight433.36 g/mol
Exact Mass432.06
IUPAC Name(6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccc(Cl)c2Cl)C(=O)N1
InChIInChI=1S/C20H18Cl2N4OS/c1-2-3-11-28-20-24-19(27)17-12-7-4-5-10-15(12)23-18(26(17)25-20)13-8-6-9-14(21)16(13)22/h4-10,18H,2-3,11H2,1H3,(H,24,25,27)/t18-/m0/s1
InChIKeyYITBLVRDVAEKTK-SFHVURJKSA-N
XLogP3.67
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237912) is (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccc(Cl)c2Cl)C(=O)N1.
What is the InChIKey of (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YITBLVRDVAEKTK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18Cl2N4OS/c1-2-3-11-28-20-24-19(27)17-12-7-4-5-10-15(12)23-18(26(17)25-20)13-8-6-9-14(21)16(13)22/h4-10,18H,2-3,11H2,1H3,(H,24,25,27)/t18-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 433.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).