(E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide

C10H7N5OS — CID 766176

IUPAC(E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1cccs1)C(=O)Nn1cnnc1
InChIInChI=1S/C10H7N5OS/c11-5-8(4-9-2-1-3-17-9)10(16)14-15-6-12-13-7-15/h1-4,6-7H,(H,14,16)/b8-4+
InChIKeyPYBLBKKIMYZEHN-XBXARRHUSA-N
MW245.27 g/mol
LogP1.02
Rot. Bonds3

About (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide

(E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide (PubChem CID 766176) has the molecular formula C10H7N5OS and a molecular weight of 245.27 g/mol. Its IUPAC name is (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide
PubChem CID766176
Molecular FormulaC10H7N5OS
Molecular Weight245.27 g/mol
Exact Mass245.04
IUPAC Name(E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1cccs1)C(=O)Nn1cnnc1
InChIInChI=1S/C10H7N5OS/c11-5-8(4-9-2-1-3-17-9)10(16)14-15-6-12-13-7-15/h1-4,6-7H,(H,14,16)/b8-4+
InChIKeyPYBLBKKIMYZEHN-XBXARRHUSA-N
XLogP1.02
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide (CID 766176) is (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide is N#C/C(=C\c1cccs1)C(=O)Nn1cnnc1.
What is the InChIKey of (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide?
The InChIKey is PYBLBKKIMYZEHN-XBXARRHUSA-N. The full InChI is InChI=1S/C10H7N5OS/c11-5-8(4-9-2-1-3-17-9)10(16)14-15-6-12-13-7-15/h1-4,6-7H,(H,14,16)/b8-4+.
What are the key properties of (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide?
(E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide has a molecular weight of 245.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-thiophen-2-yl-N-(1,2,4-triazol-4-yl)prop-2-enamide is sourced from PubChem (CID 766176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).