(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C17H16FN7O — CID 90626449

IUPAC(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C17H16FN7O/c18-14-4-2-1-3-13(14)17(26)24-7-5-23(6-8-24)15-9-16(21-11-20-15)25-12-19-10-22-25/h1-4,9-12H,5-8H2
InChIKeyKOOVKHGADAMSEP-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.16
Rot. Bonds3

About (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 90626449) has the molecular formula C17H16FN7O and a molecular weight of 353.36 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID90626449
Molecular FormulaC17H16FN7O
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C17H16FN7O/c18-14-4-2-1-3-13(14)17(26)24-7-5-23(6-8-24)15-9-16(21-11-20-15)25-12-19-10-22-25/h1-4,9-12H,5-8H2
InChIKeyKOOVKHGADAMSEP-UHFFFAOYSA-N
XLogP1.16
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320
(2-fluorophenyl)-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840875
(2,4-difluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145840
(2-fluorophenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348922
1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626672
(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626618
(6-methoxypyridazin-3-yl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626687
(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010
[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90626680
(3-fluoro-4-pyridinyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342101
(2-ethoxynaphthalen-1-yl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626469

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 90626449) is (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccccc1F)N1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is KOOVKHGADAMSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O/c18-14-4-2-1-3-13(14)17(26)24-7-5-23(6-8-24)15-9-16(21-11-20-15)25-12-19-10-22-25/h1-4,9-12H,5-8H2.
What are the key properties of (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 353.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90626449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).