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

C25H22N4O3S — CID 136940150

IUPAC6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c1OCc1ccccc1
InChIInChI=1S/C25H22N4O3S/c1-31-20-14-8-12-18(22(20)32-15-16-9-4-3-5-10-16)23-26-19-13-7-6-11-17(19)21-24(30)27-25(33-2)28-29(21)23/h3-14,23H,15H2,1-2H3,(H,27,28,30)
InChIKeyDKJBFTJZHPHNFJ-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.78
Rot. Bonds5

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

6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940150) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940150
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c1OCc1ccccc1
InChIInChI=1S/C25H22N4O3S/c1-31-20-14-8-12-18(22(20)32-15-16-9-4-3-5-10-16)23-26-19-13-7-6-11-17(19)21-24(30)27-25(33-2)28-29(21)23/h3-14,23H,15H2,1-2H3,(H,27,28,30)
InChIKeyDKJBFTJZHPHNFJ-UHFFFAOYSA-N
XLogP2.78
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(3-methoxy-2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236275
(6S)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235703
(6S)-3-methylsulfanyl-6-(2,3,4-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237606
(6R)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235704
2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
CID 136939475
3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940919
(6R)-3-butylsulfanyl-6-(2-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236073
(6S)-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237295
(6S)-6-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236892
(6R)-3-methylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236177
3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940587
(6S)-3-[(2-fluorophenyl)methylsulfanyl]-6-(4-methoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236531

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940150) is 6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)c1OCc1ccccc1.
What is the InChIKey of 6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DKJBFTJZHPHNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-31-20-14-8-12-18(22(20)32-15-16-9-4-3-5-10-16)23-26-19-13-7-6-11-17(19)21-24(30)27-25(33-2)28-29(21)23/h3-14,23H,15H2,1-2H3,(H,27,28,30).
What are the key properties of 6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 458.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-2-phenylmethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).