N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide

C12H14N4OS — CID 122275653

IUPACN-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide
SMILESC=CCCC(=O)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C12H14N4OS/c1-2-3-4-12(17)13-7-10-8-16(15-14-10)11-5-6-18-9-11/h2,5-6,8-9H,1,3-4,7H2,(H,13,17)
InChIKeyRJFRDEDVFOFOQU-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.91
Rot. Bonds6

About N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide

N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide (PubChem CID 122275653) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide.

Molecular Properties

Compound NameN-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide
PubChem CID122275653
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide
SMILESC=CCCC(=O)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C12H14N4OS/c1-2-3-4-12(17)13-7-10-8-16(15-14-10)11-5-6-18-9-11/h2,5-6,8-9H,1,3-4,7H2,(H,13,17)
InChIKeyRJFRDEDVFOFOQU-UHFFFAOYSA-N
XLogP1.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide?
The IUPAC name of N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide (CID 122275653) is N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide.
What is the SMILES notation for N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide?
The canonical SMILES for N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide is C=CCCC(=O)NCc1cn(-c2ccsc2)nn1.
What is the InChIKey of N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide?
The InChIKey is RJFRDEDVFOFOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-3-4-12(17)13-7-10-8-16(15-14-10)11-5-6-18-9-11/h2,5-6,8-9H,1,3-4,7H2,(H,13,17).
What are the key properties of N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide?
N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide has a molecular weight of 262.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-thiophen-3-yltriazol-4-yl)methyl]pent-4-enamide is sourced from PubChem (CID 122275653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).