2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline

C25H22N6S — CID 71584100

IUPAC2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
SMILESCC(C)c1nc(SCc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)c2ccccc2n1
InChIInChI=1S/C25H22N6S/c1-16(2)23-26-22-9-4-3-8-21(22)25(27-23)32-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)24-28-30-31-29-24/h3-14,16H,15H2,1-2H3,(H,28,29,30,31)
InChIKeyCHOLDTMKPVTJSZ-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.89
Rot. Bonds6

About 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline

2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline (PubChem CID 71584100) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline.

Molecular Properties

Compound Name2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
PubChem CID71584100
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC Name2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
SMILESCC(C)c1nc(SCc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)c2ccccc2n1
InChIInChI=1S/C25H22N6S/c1-16(2)23-26-22-9-4-3-8-21(22)25(27-23)32-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)24-28-30-31-29-24/h3-14,16H,15H2,1-2H3,(H,28,29,30,31)
InChIKeyCHOLDTMKPVTJSZ-UHFFFAOYSA-N
XLogP5.89
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
The IUPAC name of 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline (CID 71584100) is 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline.
What is the SMILES notation for 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
The canonical SMILES for 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline is CC(C)c1nc(SCc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)c2ccccc2n1.
What is the InChIKey of 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
The InChIKey is CHOLDTMKPVTJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S/c1-16(2)23-26-22-9-4-3-8-21(22)25(27-23)32-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)24-28-30-31-29-24/h3-14,16H,15H2,1-2H3,(H,28,29,30,31).
What are the key properties of 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline has a molecular weight of 438.56 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline is sourced from PubChem (CID 71584100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).