4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline

C22H16N6S — CID 71583995

IUPAC4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
SMILESc1ccc2c(SCc3ccc(-c4ccc(-c5nn[nH]n5)cc4)cc3)ncnc2c1
InChIInChI=1S/C22H16N6S/c1-2-4-20-19(3-1)22(24-14-23-20)29-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21-25-27-28-26-21/h1-12,14H,13H2,(H,25,26,27,28)
InChIKeyFFVGBEHBEKCRNZ-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.77
Rot. Bonds5

About 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline

4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline (PubChem CID 71583995) has the molecular formula C22H16N6S and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline.

Molecular Properties

Compound Name4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
PubChem CID71583995
Molecular FormulaC22H16N6S
Molecular Weight396.48 g/mol
Exact Mass396.12
IUPAC Name4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
SMILESc1ccc2c(SCc3ccc(-c4ccc(-c5nn[nH]n5)cc4)cc3)ncnc2c1
InChIInChI=1S/C22H16N6S/c1-2-4-20-19(3-1)22(24-14-23-20)29-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21-25-27-28-26-21/h1-12,14H,13H2,(H,25,26,27,28)
InChIKeyFFVGBEHBEKCRNZ-UHFFFAOYSA-N
XLogP4.77
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
The IUPAC name of 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline (CID 71583995) is 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline.
What is the SMILES notation for 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
The canonical SMILES for 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline is c1ccc2c(SCc3ccc(-c4ccc(-c5nn[nH]n5)cc4)cc3)ncnc2c1.
What is the InChIKey of 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
The InChIKey is FFVGBEHBEKCRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6S/c1-2-4-20-19(3-1)22(24-14-23-20)29-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21-25-27-28-26-21/h1-12,14H,13H2,(H,25,26,27,28).
What are the key properties of 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline has a molecular weight of 396.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline is sourced from PubChem (CID 71583995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).