1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one

C16H14FN5O — CID 644806

IUPAC1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one
SMILESO=C(CCCn1nnc(-c2cccnc2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H14FN5O/c17-14-7-5-12(6-8-14)15(23)4-2-10-22-20-16(19-21-22)13-3-1-9-18-11-13/h1,3,5-9,11H,2,4,10H2
InChIKeyOKRSRJLBBRGDEG-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.54
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one

1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one (PubChem CID 644806) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one
PubChem CID644806
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one
SMILESO=C(CCCn1nnc(-c2cccnc2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H14FN5O/c17-14-7-5-12(6-8-14)15(23)4-2-10-22-20-16(19-21-22)13-3-1-9-18-11-13/h1,3,5-9,11H,2,4,10H2
InChIKeyOKRSRJLBBRGDEG-UHFFFAOYSA-N
XLogP2.54
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one (CID 644806) is 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one is O=C(CCCn1nnc(-c2cccnc2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one?
The InChIKey is OKRSRJLBBRGDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O/c17-14-7-5-12(6-8-14)15(23)4-2-10-22-20-16(19-21-22)13-3-1-9-18-11-13/h1,3,5-9,11H,2,4,10H2.
What are the key properties of 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one?
1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one has a molecular weight of 311.32 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(5-pyridin-3-yltetrazol-2-yl)butan-1-one is sourced from PubChem (CID 644806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).