1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one

C14H12N6O — CID 46890518

IUPAC1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one
SMILESO=C(CCn1nnnc1-c1ncccn1)c1ccccc1
InChIInChI=1S/C14H12N6O/c21-12(11-5-2-1-3-6-11)7-10-20-14(17-18-19-20)13-15-8-4-9-16-13/h1-6,8-9H,7,10H2
InChIKeyNEOUFFRMWNMFQO-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.40
Rot. Bonds5

About 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one

1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one (PubChem CID 46890518) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one
PubChem CID46890518
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one
SMILESO=C(CCn1nnnc1-c1ncccn1)c1ccccc1
InChIInChI=1S/C14H12N6O/c21-12(11-5-2-1-3-6-11)7-10-20-14(17-18-19-20)13-15-8-4-9-16-13/h1-6,8-9H,7,10H2
InChIKeyNEOUFFRMWNMFQO-UHFFFAOYSA-N
XLogP1.40
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one?
The IUPAC name of 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one (CID 46890518) is 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one is O=C(CCn1nnnc1-c1ncccn1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one?
The InChIKey is NEOUFFRMWNMFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c21-12(11-5-2-1-3-6-11)7-10-20-14(17-18-19-20)13-15-8-4-9-16-13/h1-6,8-9H,7,10H2.
What are the key properties of 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one?
1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one has a molecular weight of 280.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(5-pyrimidin-2-yltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 46890518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).