4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile

C22H24FN7O — CID 53202868

IUPAC4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCCCc1cc(N2CCN(C(=O)c3ccc(C#N)cc3F)CC2)nc2nnc(CC)n12
InChIInChI=1S/C22H24FN7O/c1-3-5-16-13-20(25-22-27-26-19(4-2)30(16)22)28-8-10-29(11-9-28)21(31)17-7-6-15(14-24)12-18(17)23/h6-7,12-13H,3-5,8-11H2,1-2H3
InChIKeyGURYJGGKPACPMU-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.61
Rot. Bonds5

About 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile

4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 53202868) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile
PubChem CID53202868
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCCCc1cc(N2CCN(C(=O)c3ccc(C#N)cc3F)CC2)nc2nnc(CC)n12
InChIInChI=1S/C22H24FN7O/c1-3-5-16-13-20(25-22-27-26-19(4-2)30(16)22)28-8-10-29(11-9-28)21(31)17-7-6-15(14-24)12-18(17)23/h6-7,12-13H,3-5,8-11H2,1-2H3
InChIKeyGURYJGGKPACPMU-UHFFFAOYSA-N
XLogP2.61
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[5-(4-ethyl-1,3-thiazol-2-yl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
CID 53172848
[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 53202612
furan-2-yl-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202757
(3,4-dimethoxyphenyl)-[4-(3-methyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202836
1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 53202625
(2,4-difluorophenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700346
(4-methylphenyl)-[4-(5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202857
(2,4-difluorophenyl)-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702485
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
(2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 95114504
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338546
(4-chloro-2-methoxyphenyl)-[4-(5-ethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 53202651

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile (CID 53202868) is 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile is CCCc1cc(N2CCN(C(=O)c3ccc(C#N)cc3F)CC2)nc2nnc(CC)n12.
What is the InChIKey of 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The InChIKey is GURYJGGKPACPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-3-5-16-13-20(25-22-27-26-19(4-2)30(16)22)28-8-10-29(11-9-28)21(31)17-7-6-15(14-24)12-18(17)23/h6-7,12-13H,3-5,8-11H2,1-2H3.
What are the key properties of 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 421.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethyl-5-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 53202868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).