(E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide

C11H9N5OS — CID 78341178

IUPAC(E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cn2cncn2)cs1)C(N)=O
InChIInChI=1S/C11H9N5OS/c12-3-9(11(13)17)2-10-1-8(5-18-10)4-16-7-14-6-15-16/h1-2,5-7H,4H2,(H2,13,17)/b9-2+
InChIKeyJJMAPRPXDOJQGO-XNWCZRBMSA-N
MW259.29 g/mol
LogP0.78
Rot. Bonds4

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

(E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide (PubChem CID 78341178) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide
PubChem CID78341178
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name(E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cn2cncn2)cs1)C(N)=O
InChIInChI=1S/C11H9N5OS/c12-3-9(11(13)17)2-10-1-8(5-18-10)4-16-7-14-6-15-16/h1-2,5-7H,4H2,(H2,13,17)/b9-2+
InChIKeyJJMAPRPXDOJQGO-XNWCZRBMSA-N
XLogP0.78
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.78
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-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide (CID 78341178) is (E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide is N#C/C(=C\c1cc(Cn2cncn2)cs1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is JJMAPRPXDOJQGO-XNWCZRBMSA-N. The full InChI is InChI=1S/C11H9N5OS/c12-3-9(11(13)17)2-10-1-8(5-18-10)4-16-7-14-6-15-16/h1-2,5-7H,4H2,(H2,13,17)/b9-2+.
What are the key properties of (E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide?
(E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 259.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 78341178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).