(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride

C16H21ClFN5O — CID 120572401

IUPAC(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2cn(Cc3cccc(F)c3)nn2)C1C.Cl
InChIInChI=1S/C16H20FN5O.ClH/c1-11-12(2)22(7-6-18-11)16(23)15-10-21(20-19-15)9-13-4-3-5-14(17)8-13;/h3-5,8,10-12,18H,6-7,9H2,1-2H3;1H
InChIKeyNFJPKIMAFJLEOP-UHFFFAOYSA-N
MW353.83 g/mol
LogP1.71
Rot. Bonds3

About (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride

(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride (PubChem CID 120572401) has the molecular formula C16H21ClFN5O and a molecular weight of 353.83 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
PubChem CID120572401
Molecular FormulaC16H21ClFN5O
Molecular Weight353.83 g/mol
Exact Mass353.14
IUPAC Name(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2cn(Cc3cccc(F)c3)nn2)C1C.Cl
InChIInChI=1S/C16H20FN5O.ClH/c1-11-12(2)22(7-6-18-11)16(23)15-10-21(20-19-15)9-13-4-3-5-14(17)8-13;/h3-5,8,10-12,18H,6-7,9H2,1-2H3;1H
InChIKeyNFJPKIMAFJLEOP-UHFFFAOYSA-N
XLogP1.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120734882
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734883
(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 120571834
1-(2,3-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120571034
(2,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570274
(1-benzylpyrazol-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570179
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
CID 120745092
1-[(3-fluorophenyl)methyl]-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119531085
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride (CID 120572401) is (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride is CC1NCCN(C(=O)c2cn(Cc3cccc(F)c3)nn2)C1C.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride?
The InChIKey is NFJPKIMAFJLEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O.ClH/c1-11-12(2)22(7-6-18-11)16(23)15-10-21(20-19-15)9-13-4-3-5-14(17)8-13;/h3-5,8,10-12,18H,6-7,9H2,1-2H3;1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride?
(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride has a molecular weight of 353.83 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120572401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).