N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide

C17H25N5S — CID 90957129

IUPACN'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide
SMILESCCC/C(N)=N\C(=C\Cc1cn(CCc2ccsc2)nn1)CC
InChIInChI=1S/C17H25N5S/c1-3-5-17(18)19-15(4-2)6-7-16-12-22(21-20-16)10-8-14-9-11-23-13-14/h6,9,11-13H,3-5,7-8,10H2,1-2H3,(H2,18,19)/b15-6+
InChIKeyPPZMBSAOQNHEDI-GIDUJCDVSA-N
MW331.49 g/mol
LogP3.58
Rot. Bonds9

About N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide

N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide (PubChem CID 90957129) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide.

Molecular Properties

Compound NameN'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide
PubChem CID90957129
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC NameN'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide
SMILESCCC/C(N)=N\C(=C\Cc1cn(CCc2ccsc2)nn1)CC
InChIInChI=1S/C17H25N5S/c1-3-5-17(18)19-15(4-2)6-7-16-12-22(21-20-16)10-8-14-9-11-23-13-14/h6,9,11-13H,3-5,7-8,10H2,1-2H3,(H2,18,19)/b15-6+
InChIKeyPPZMBSAOQNHEDI-GIDUJCDVSA-N
XLogP3.58
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.58
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'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide?
The IUPAC name of N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide (CID 90957129) is N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide.
What is the SMILES notation for N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide?
The canonical SMILES for N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide is CCC/C(N)=N\C(=C\Cc1cn(CCc2ccsc2)nn1)CC.
What is the InChIKey of N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide?
The InChIKey is PPZMBSAOQNHEDI-GIDUJCDVSA-N. The full InChI is InChI=1S/C17H25N5S/c1-3-5-17(18)19-15(4-2)6-7-16-12-22(21-20-16)10-8-14-9-11-23-13-14/h6,9,11-13H,3-5,7-8,10H2,1-2H3,(H2,18,19)/b15-6+.
What are the key properties of N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide?
N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide has a molecular weight of 331.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-[1-(2-thiophen-3-ylethyl)triazol-4-yl]pent-2-en-3-yl]butanimidamide is sourced from PubChem (CID 90957129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).