3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one

C18H16N6O3S2 — CID 55988523

IUPAC3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCn1c(SCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H16N6O3S2/c1-23-17(25)14-5-3-4-6-15(14)19-18(23)28-11-16-20-21-22-24(16)12-7-9-13(10-8-12)29(2,26)27/h3-10H,11H2,1-2H3
InChIKeyXHGYSOOBROAQDL-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.61
Rot. Bonds5

About 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one

3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 55988523) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
PubChem CID55988523
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Name3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCn1c(SCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H16N6O3S2/c1-23-17(25)14-5-3-4-6-15(14)19-18(23)28-11-16-20-21-22-24(16)12-7-9-13(10-8-12)29(2,26)27/h3-10H,11H2,1-2H3
InChIKeyXHGYSOOBROAQDL-UHFFFAOYSA-N
XLogP1.61
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060568
2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole
CID 60558247
N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]naphthalen-1-amine
CID 47068669
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 60558622
3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 55989713
3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 55988647
3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 4646179
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 38918633
2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070462
2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 60558511
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
3-propan-2-yl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 8807295

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one (CID 55988523) is 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one is Cn1c(SCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)nc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is XHGYSOOBROAQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-23-17(25)14-5-3-4-6-15(14)19-18(23)28-11-16-20-21-22-24(16)12-7-9-13(10-8-12)29(2,26)27/h3-10H,11H2,1-2H3.
What are the key properties of 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one?
3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 428.50 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55988523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).