N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C14H24F3N7 — CID 109378670

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H24F3N7/c1-10(14(15,16)17)23-5-7-24(8-6-23)13(18-3)19-9-12-21-20-11(2)22(12)4/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyZJSIPVUFAWNVIC-UHFFFAOYSA-N
MW347.39 g/mol
LogP0.77
Rot. Bonds3

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378670) has the molecular formula C14H24F3N7 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378670
Molecular FormulaC14H24F3N7
Molecular Weight347.39 g/mol
Exact Mass347.20
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H24F3N7/c1-10(14(15,16)17)23-5-7-24(8-6-23)13(18-3)19-9-12-21-20-11(2)22(12)4/h10H,5-9H2,1-4H3,(H,18,19)
InChIKeyZJSIPVUFAWNVIC-UHFFFAOYSA-N
XLogP0.77
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378670) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is ZJSIPVUFAWNVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N7/c1-10(14(15,16)17)23-5-7-24(8-6-23)13(18-3)19-9-12-21-20-11(2)22(12)4/h10H,5-9H2,1-4H3,(H,18,19).
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 347.39 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).