6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one

C16H19BrN6OS — CID 55392094

IUPAC6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCCCn1nnnc1CSc1nc2ccc(Br)cc2c(=O)n1CC
InChIInChI=1S/C16H19BrN6OS/c1-3-5-8-23-14(19-20-21-23)10-25-16-18-13-7-6-11(17)9-12(13)15(24)22(16)4-2/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyXLMIOJRXPAWBQD-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.26
Rot. Bonds7

About 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one

6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one (PubChem CID 55392094) has the molecular formula C16H19BrN6OS and a molecular weight of 423.34 g/mol. Its IUPAC name is 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
PubChem CID55392094
Molecular FormulaC16H19BrN6OS
Molecular Weight423.34 g/mol
Exact Mass422.05
IUPAC Name6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCCCn1nnnc1CSc1nc2ccc(Br)cc2c(=O)n1CC
InChIInChI=1S/C16H19BrN6OS/c1-3-5-8-23-14(19-20-21-23)10-25-16-18-13-7-6-11(17)9-12(13)15(24)22(16)4-2/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyXLMIOJRXPAWBQD-UHFFFAOYSA-N
XLogP3.26
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one (CID 55392094) is 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one is CCCCn1nnnc1CSc1nc2ccc(Br)cc2c(=O)n1CC.
What is the InChIKey of 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one?
The InChIKey is XLMIOJRXPAWBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6OS/c1-3-5-8-23-14(19-20-21-23)10-25-16-18-13-7-6-11(17)9-12(13)15(24)22(16)4-2/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one?
6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one has a molecular weight of 423.34 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 55392094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).