2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline

C22H16N6S — CID 10674384

IUPAC2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline
SMILESCc1nc(Sc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIInChI=1S/C22H16N6S/c1-14-23-20-9-5-4-8-19(20)22(24-14)29-16-12-10-15(11-13-16)17-6-2-3-7-18(17)21-25-27-28-26-21/h2-13H,1H3,(H,25,26,27,28)
InChIKeyORRQKKXKXYCHER-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.94
Rot. Bonds4

About 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline

2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline (PubChem CID 10674384) has the molecular formula C22H16N6S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline.

Molecular Properties

Compound Name2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline
PubChem CID10674384
Molecular FormulaC22H16N6S
Molecular Weight396.48 g/mol
Exact Mass396.12
IUPAC Name2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline
SMILESCc1nc(Sc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIInChI=1S/C22H16N6S/c1-14-23-20-9-5-4-8-19(20)22(24-14)29-16-12-10-15(11-13-16)17-6-2-3-7-18(17)21-25-27-28-26-21/h2-13H,1H3,(H,25,26,27,28)
InChIKeyORRQKKXKXYCHER-UHFFFAOYSA-N
XLogP4.94
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline?
The IUPAC name of 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline (CID 10674384) is 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline.
What is the SMILES notation for 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline?
The canonical SMILES for 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline is Cc1nc(Sc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1.
What is the InChIKey of 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline?
The InChIKey is ORRQKKXKXYCHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6S/c1-14-23-20-9-5-4-8-19(20)22(24-14)29-16-12-10-15(11-13-16)17-6-2-3-7-18(17)21-25-27-28-26-21/h2-13H,1H3,(H,25,26,27,28).
What are the key properties of 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline?
2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline has a molecular weight of 396.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]sulfanylquinazoline is sourced from PubChem (CID 10674384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).