3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one

C22H14Cl2N6OS — CID 4646179

IUPAC3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C22H14Cl2N6OS/c23-16-10-6-11-17(24)20(16)29-19(25-18-12-5-4-9-15(18)21(29)31)13-32-22-26-27-28-30(22)14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyCVJOXIALZCWYLN-UHFFFAOYSA-N
MW481.37 g/mol
LogP4.96
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one

3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 4646179) has the molecular formula C22H14Cl2N6OS and a molecular weight of 481.37 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID4646179
Molecular FormulaC22H14Cl2N6OS
Molecular Weight481.37 g/mol
Exact Mass480.03
IUPAC Name3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C22H14Cl2N6OS/c23-16-10-6-11-17(24)20(16)29-19(25-18-12-5-4-9-15(18)21(29)31)13-32-22-26-27-28-30(22)14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyCVJOXIALZCWYLN-UHFFFAOYSA-N
XLogP4.96
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one (CID 4646179) is 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is CVJOXIALZCWYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N6OS/c23-16-10-6-11-17(24)20(16)29-19(25-18-12-5-4-9-15(18)21(29)31)13-32-22-26-27-28-30(22)14-7-2-1-3-8-14/h1-12H,13H2.
What are the key properties of 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one?
3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 481.37 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 4646179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).