(E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile

C13H8N4S — CID 6474821

IUPAC(E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C13H8N4S/c14-9-10(8-11-4-3-7-18-11)17-13-6-2-1-5-12(13)15-16-17/h1-8H/b10-8+
InChIKeyDEAFHIIJIKGULW-CSKARUKUSA-N
MW252.30 g/mol
LogP3.01
Rot. Bonds2

About (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile

(E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 6474821) has the molecular formula C13H8N4S and a molecular weight of 252.30 g/mol. Its IUPAC name is (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID6474821
Molecular FormulaC13H8N4S
Molecular Weight252.30 g/mol
Exact Mass252.05
IUPAC Name(E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C13H8N4S/c14-9-10(8-11-4-3-7-18-11)17-13-6-2-1-5-12(13)15-16-17/h1-8H/b10-8+
InChIKeyDEAFHIIJIKGULW-CSKARUKUSA-N
XLogP3.01
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Thiophen-2-ylbenzotriazole
CID 658026
1-((Phenylthio)methyl)-1H-benzotriazole
CID 853751
1H-Benzotriazole, 1-thieno(2,3-d)isothiazol-3-yl-, S(sup 1),S(sup 1)-dioxide
CID 3088743
(E)-2-(benzotriazol-2-yl)-3-(2-thienyl)prop-2-enenitrile
CID 6475069
1-[(1S)-2,2-difluoro-1-phenyl-1-thiophen-2-ylethyl]benzotriazole
CID 168330741
1-(5-Methylthiophen-2-yl)benzotriazole
CID 132572983
2-(benzotriazol-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 47007781
1-(1H-1,2,3-Benzotriazol-1-yl)-3-(thiophen-2-ylsulfanyl)propan-2-one
CID 3800550
Lithium 1-(1-phenylsulfanylethyl)benzotriazole
CID 134874496
1-(benzotriazol-1-yl)-N-methyl-1-thiophen-2-ylmethanimine
CID 134891096
1-(benzotriazol-1-yl)-N-(2-methylpropyl)-1-thiophen-2-ylmethanimine
CID 135050171
1-(benzotriazol-1-yl)-N-phenyl-1-thiophen-2-ylmethanimine
CID 135050172

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile (CID 6474821) is (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1cccs1)n1nnc2ccccc21.
What is the InChIKey of (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is DEAFHIIJIKGULW-CSKARUKUSA-N. The full InChI is InChI=1S/C13H8N4S/c14-9-10(8-11-4-3-7-18-11)17-13-6-2-1-5-12(13)15-16-17/h1-8H/b10-8+.
What are the key properties of (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile?
(E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 252.30 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzotriazol-1-yl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 6474821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).