4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine

C12H16FN7 — CID 168824071

IUPAC4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine
SMILESCn1nc(CF)nc1-c1ccnc(N2CCNCC2)n1
InChIInChI=1S/C12H16FN7/c1-19-11(17-10(8-13)18-19)9-2-3-15-12(16-9)20-6-4-14-5-7-20/h2-3,14H,4-8H2,1H3
InChIKeyXAJVLTKTJNSJJR-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.15
Rot. Bonds3

About 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine

4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine (PubChem CID 168824071) has the molecular formula C12H16FN7 and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine
PubChem CID168824071
Molecular FormulaC12H16FN7
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine
SMILESCn1nc(CF)nc1-c1ccnc(N2CCNCC2)n1
InChIInChI=1S/C12H16FN7/c1-19-11(17-10(8-13)18-19)9-2-3-15-12(16-9)20-6-4-14-5-7-20/h2-3,14H,4-8H2,1H3
InChIKeyXAJVLTKTJNSJJR-UHFFFAOYSA-N
XLogP0.15
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-methylpyrazol-3-yl)-2-piperazin-1-ylpyrimidine
CID 106758887
4-(2,6-difluorophenyl)-2-piperazin-1-ylpyrimidine
CID 68575451
4-(4-fluoro-3-methylphenyl)-2-piperazin-1-ylpyrimidine
CID 96668438
2,4-di(piperazin-1-yl)pyrimidine
CID 6610945
4-(2,4-dimethylphenyl)-2-piperazin-1-ylpyrimidine
CID 82487669
N,N-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)aniline
CID 103278373
4-(2,4-dichlorophenyl)-2-piperazin-1-ylpyrimidine
CID 103278321
4-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimidine
CID 103278359
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
4-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpyrimidine
CID 103278364
4-[difluoro(phenyl)methyl]-2-piperazin-1-ylpyrimidine
CID 118025797
2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol
CID 136967152

Frequently Asked Questions

What is the IUPAC name of 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine?
The IUPAC name of 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine (CID 168824071) is 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine.
What is the SMILES notation for 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine?
The canonical SMILES for 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine is Cn1nc(CF)nc1-c1ccnc(N2CCNCC2)n1.
What is the InChIKey of 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine?
The InChIKey is XAJVLTKTJNSJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN7/c1-19-11(17-10(8-13)18-19)9-2-3-15-12(16-9)20-6-4-14-5-7-20/h2-3,14H,4-8H2,1H3.
What are the key properties of 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine?
4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine has a molecular weight of 277.31 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]-2-piperazin-1-ylpyrimidine is sourced from PubChem (CID 168824071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).