1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide

C12H19F3N6O — CID 120813635

IUPAC1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCC(N2CCNCC2)C(F)(F)F)nnn1C
InChIInChI=1S/C12H19F3N6O/c1-8-10(18-19-20(8)2)11(22)17-7-9(12(13,14)15)21-5-3-16-4-6-21/h9,16H,3-7H2,1-2H3,(H,17,22)
InChIKeyJPPDZGVPOAICDV-UHFFFAOYSA-N
MW320.32 g/mol
LogP-0.31
Rot. Bonds4

About 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide

1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide (PubChem CID 120813635) has the molecular formula C12H19F3N6O and a molecular weight of 320.32 g/mol. Its IUPAC name is 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
PubChem CID120813635
Molecular FormulaC12H19F3N6O
Molecular Weight320.32 g/mol
Exact Mass320.16
IUPAC Name1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCC(N2CCNCC2)C(F)(F)F)nnn1C
InChIInChI=1S/C12H19F3N6O/c1-8-10(18-19-20(8)2)11(22)17-7-9(12(13,14)15)21-5-3-16-4-6-21/h9,16H,3-7H2,1-2H3,(H,17,22)
InChIKeyJPPDZGVPOAICDV-UHFFFAOYSA-N
XLogP-0.31
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide (CID 120813635) is 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide is Cc1c(C(=O)NCC(N2CCNCC2)C(F)(F)F)nnn1C.
What is the InChIKey of 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
The InChIKey is JPPDZGVPOAICDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6O/c1-8-10(18-19-20(8)2)11(22)17-7-9(12(13,14)15)21-5-3-16-4-6-21/h9,16H,3-7H2,1-2H3,(H,17,22).
What are the key properties of 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide?
1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide has a molecular weight of 320.32 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 120813635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).