3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one

C14H15FN6O — CID 18099413

IUPAC3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one
SMILESCCCCn1nnnc1Cn1cnc2cc(F)ccc2c1=O
InChIInChI=1S/C14H15FN6O/c1-2-3-6-21-13(17-18-19-21)8-20-9-16-12-7-10(15)4-5-11(12)14(20)22/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyMRNULIZJWIGDIV-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.37
Rot. Bonds5

About 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one

3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one (PubChem CID 18099413) has the molecular formula C14H15FN6O and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one
PubChem CID18099413
Molecular FormulaC14H15FN6O
Molecular Weight302.31 g/mol
Exact Mass302.13
IUPAC Name3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one
SMILESCCCCn1nnnc1Cn1cnc2cc(F)ccc2c1=O
InChIInChI=1S/C14H15FN6O/c1-2-3-6-21-13(17-18-19-21)8-20-9-16-12-7-10(15)4-5-11(12)14(20)22/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyMRNULIZJWIGDIV-UHFFFAOYSA-N
XLogP1.37
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one?
The IUPAC name of 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one (CID 18099413) is 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one?
The canonical SMILES for 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one is CCCCn1nnnc1Cn1cnc2cc(F)ccc2c1=O.
What is the InChIKey of 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one?
The InChIKey is MRNULIZJWIGDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6O/c1-2-3-6-21-13(17-18-19-21)8-20-9-16-12-7-10(15)4-5-11(12)14(20)22/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one?
3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one has a molecular weight of 302.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butyltetrazol-5-yl)methyl]-7-fluoroquinazolin-4-one is sourced from PubChem (CID 18099413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).