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

C23H18N6S — CID 71584098

IUPAC2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
SMILESCc1nc(SCc2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C23H18N6S/c1-15-24-21-5-3-2-4-20(21)23(25-15)30-14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-26-28-29-27-22/h2-13H,14H2,1H3,(H,26,27,28,29)
InChIKeyBNLBAVCJPYYNAV-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.08
Rot. Bonds5

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

2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline (PubChem CID 71584098) has the molecular formula C23H18N6S and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline.

Molecular Properties

Compound Name2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
PubChem CID71584098
Molecular FormulaC23H18N6S
Molecular Weight410.51 g/mol
Exact Mass410.13
IUPAC Name2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
SMILESCc1nc(SCc2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C23H18N6S/c1-15-24-21-5-3-2-4-20(21)23(25-15)30-14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-26-28-29-27-22/h2-13H,14H2,1H3,(H,26,27,28,29)
InChIKeyBNLBAVCJPYYNAV-UHFFFAOYSA-N
XLogP5.08
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.08
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-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
The IUPAC name of 2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline (CID 71584098) is 2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline.
What is the SMILES notation for 2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
The canonical SMILES for 2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline is Cc1nc(SCc2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)c2ccccc2n1.
What is the InChIKey of 2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
The InChIKey is BNLBAVCJPYYNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6S/c1-15-24-21-5-3-2-4-20(21)23(25-15)30-14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-26-28-29-27-22/h2-13H,14H2,1H3,(H,26,27,28,29).
What are the key properties of 2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline?
2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline has a molecular weight of 410.51 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline is sourced from PubChem (CID 71584098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).