(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H24N4OS — CID 137237669

IUPAC(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc(C)ccc2C)C(=O)N1
InChIInChI=1S/C22H24N4OS/c1-4-5-12-28-22-24-21(27)19-16-8-6-7-9-18(16)23-20(26(19)25-22)17-13-14(2)10-11-15(17)3/h6-11,13,20H,4-5,12H2,1-3H3,(H,24,25,27)/t20-/m0/s1
InChIKeyHVEPIVDLPFTAIE-FQEVSTJZSA-N
MW392.53 g/mol
LogP2.98
Rot. Bonds4

About (6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237669) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237669
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc(C)ccc2C)C(=O)N1
InChIInChI=1S/C22H24N4OS/c1-4-5-12-28-22-24-21(27)19-16-8-6-7-9-18(16)23-20(26(19)25-22)17-13-14(2)10-11-15(17)3/h6-11,13,20H,4-5,12H2,1-3H3,(H,24,25,27)/t20-/m0/s1
InChIKeyHVEPIVDLPFTAIE-FQEVSTJZSA-N
XLogP2.98
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.98
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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Related Compounds

(6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235654
(6S)-3-butylsulfanyl-6-(2-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237738
3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940870
(6S)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237912
(6S)-3-butylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236751
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237310
(6S)-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237554
3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940587
3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939397
6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939741
(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235664
(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236073

Frequently Asked Questions

What is the IUPAC name of (6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237669) is (6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cc(C)ccc2C)C(=O)N1.
What is the InChIKey of (6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is HVEPIVDLPFTAIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-4-5-12-28-22-24-21(27)19-16-8-6-7-9-18(16)23-20(26(19)25-22)17-13-14(2)10-11-15(17)3/h6-11,13,20H,4-5,12H2,1-3H3,(H,24,25,27)/t20-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 392.53 g/mol, XLogP of 2.98, 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-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).