N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H29F3IN7 — CID 109376296

IUPACN-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H28F3N7.HI/c1-4-14-23-22-12-26(14)7-6-21-15(20-5-2)25-10-8-24(9-11-25)13(3)16(17,18)19;/h12-13H,4-11H2,1-3H3,(H,20,21);1H
InChIKeyPEYAYCXQNBKNIC-UHFFFAOYSA-N
MW503.36 g/mol
LogP1.99
Rot. Bonds6

About N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376296) has the molecular formula C16H29F3IN7 and a molecular weight of 503.36 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376296
Molecular FormulaC16H29F3IN7
Molecular Weight503.36 g/mol
Exact Mass503.15
IUPAC NameN-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H28F3N7.HI/c1-4-14-23-22-12-26(14)7-6-21-15(20-5-2)25-10-8-24(9-11-25)13(3)16(17,18)19;/h12-13H,4-11H2,1-3H3,(H,20,21);1H
InChIKeyPEYAYCXQNBKNIC-UHFFFAOYSA-N
XLogP1.99
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 51.99
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376296) is N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCn1cnnc1CC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PEYAYCXQNBKNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N7.HI/c1-4-14-23-22-12-26(14)7-6-21-15(20-5-2)25-10-8-24(9-11-25)13(3)16(17,18)19;/h12-13H,4-11H2,1-3H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 503.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).