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

C31H34ClN5OS — CID 137236570

IUPAC(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCN(CCCC)c1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C31H34ClN5OS/c1-3-5-19-36(20-6-4-2)25-17-13-23(14-18-25)29-33-27-10-8-7-9-26(27)28-30(38)34-31(35-37(28)29)39-21-22-11-15-24(32)16-12-22/h7-18,29H,3-6,19-21H2,1-2H3,(H,34,35,38)/t29-/m0/s1
InChIKeySUCHYPQXFLIREL-LJAQVGFWSA-N
MW560.17 g/mol
LogP5.82
Rot. Bonds10

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

(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236570) has the molecular formula C31H34ClN5OS and a molecular weight of 560.17 g/mol. Its IUPAC name is (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236570
Molecular FormulaC31H34ClN5OS
Molecular Weight560.17 g/mol
Exact Mass559.22
IUPAC Name(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCN(CCCC)c1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C31H34ClN5OS/c1-3-5-19-36(20-6-4-2)25-17-13-23(14-18-25)29-33-27-10-8-7-9-26(27)28-30(38)34-31(35-37(28)29)39-21-22-11-15-24(32)16-12-22/h7-18,29H,3-6,19-21H2,1-2H3,(H,34,35,38)/t29-/m0/s1
InChIKeySUCHYPQXFLIREL-LJAQVGFWSA-N
XLogP5.82
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.17
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236570) is (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCN(CCCC)c1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccc(Cl)cc4)=NN32)cc1.
What is the InChIKey of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SUCHYPQXFLIREL-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34ClN5OS/c1-3-5-19-36(20-6-4-2)25-17-13-23(14-18-25)29-33-27-10-8-7-9-26(27)28-30(38)34-31(35-37(28)29)39-21-22-11-15-24(32)16-12-22/h7-18,29H,3-6,19-21H2,1-2H3,(H,34,35,38)/t29-/m0/s1.
What are the key properties of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 560.17 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-[4-(dibutylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).