2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one

C19H13N7O2S — CID 9474123

IUPAC2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ncn[nH]1
InChIInChI=1S/C19H13N7O2S/c27-17-13-8-4-5-9-14(13)22-19(26(17)18-20-11-21-24-18)29-10-15-23-16(25-28-15)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,21,24)
InChIKeyDHYMWOKKHMNQTM-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.85
Rot. Bonds5

About 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one (PubChem CID 9474123) has the molecular formula C19H13N7O2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one
PubChem CID9474123
Molecular FormulaC19H13N7O2S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ncn[nH]1
InChIInChI=1S/C19H13N7O2S/c27-17-13-8-4-5-9-14(13)22-19(26(17)18-20-11-21-24-18)29-10-15-23-16(25-28-15)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,21,24)
InChIKeyDHYMWOKKHMNQTM-UHFFFAOYSA-N
XLogP2.85
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8532621
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
3-(2-ethylphenyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 36819270
3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 39066309
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one (CID 9474123) is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2nc(-c3ccccc3)no2)n1-c1ncn[nH]1.
What is the InChIKey of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one?
The InChIKey is DHYMWOKKHMNQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O2S/c27-17-13-8-4-5-9-14(13)22-19(26(17)18-20-11-21-24-18)29-10-15-23-16(25-28-15)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,21,24).
What are the key properties of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one?
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one has a molecular weight of 403.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 9474123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).