2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

C21H19F3N6OS2 — CID 163203844

IUPAC2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCn1nnnc1SCCCSc1nc2ccccc2c(=O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N6OS2/c1-2-29-20(26-27-28-29)33-13-5-12-32-19-25-17-7-4-3-6-16(17)18(31)30(19)15-10-8-14(9-11-15)21(22,23)24/h3-4,6-11H,2,5,12-13H2,1H3
InChIKeyAECHOJBQHXQPAX-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.69
Rot. Bonds8

About 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 163203844) has the molecular formula C21H19F3N6OS2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID163203844
Molecular FormulaC21H19F3N6OS2
Molecular Weight492.55 g/mol
Exact Mass492.10
IUPAC Name2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCn1nnnc1SCCCSc1nc2ccccc2c(=O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N6OS2/c1-2-29-20(26-27-28-29)33-13-5-12-32-19-25-17-7-4-3-6-16(17)18(31)30(19)15-10-8-14(9-11-15)21(22,23)24/h3-4,6-11H,2,5,12-13H2,1H3
InChIKeyAECHOJBQHXQPAX-UHFFFAOYSA-N
XLogP4.69
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (CID 163203844) is 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is CCn1nnnc1SCCCSc1nc2ccccc2c(=O)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is AECHOJBQHXQPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS2/c1-2-29-20(26-27-28-29)33-13-5-12-32-19-25-17-7-4-3-6-16(17)18(31)30(19)15-10-8-14(9-11-15)21(22,23)24/h3-4,6-11H,2,5,12-13H2,1H3.
What are the key properties of 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 492.55 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethyltetrazol-5-yl)sulfanylpropylsulfanyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 163203844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).