1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide

C15H19F3N6OS — CID 120813199

IUPAC1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1cn(Cc2cccs2)nn1
InChIInChI=1S/C15H19F3N6OS/c16-15(17,18)13(23-5-3-19-4-6-23)8-20-14(25)12-10-24(22-21-12)9-11-2-1-7-26-11/h1-2,7,10,13,19H,3-6,8-9H2,(H,20,25)
InChIKeyXEKTXJOLJARUON-UHFFFAOYSA-N
MW388.42 g/mol
LogP0.95
Rot. Bonds6

About 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide

1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide (PubChem CID 120813199) has the molecular formula C15H19F3N6OS and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
PubChem CID120813199
Molecular FormulaC15H19F3N6OS
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1cn(Cc2cccs2)nn1
InChIInChI=1S/C15H19F3N6OS/c16-15(17,18)13(23-5-3-19-4-6-23)8-20-14(25)12-10-24(22-21-12)9-11-2-1-7-26-11/h1-2,7,10,13,19H,3-6,8-9H2,(H,20,25)
InChIKeyXEKTXJOLJARUON-UHFFFAOYSA-N
XLogP0.95
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide (CID 120813199) is 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide is O=C(NCC(N1CCNCC1)C(F)(F)F)c1cn(Cc2cccs2)nn1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
The InChIKey is XEKTXJOLJARUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6OS/c16-15(17,18)13(23-5-3-19-4-6-23)8-20-14(25)12-10-24(22-21-12)9-11-2-1-7-26-11/h1-2,7,10,13,19H,3-6,8-9H2,(H,20,25).
What are the key properties of 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 120813199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).