(E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile

C14H14N4S — CID 6264966

IUPAC(E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H14N4S/c15-10-11(9-12-5-4-8-19-12)14-17-16-13-6-2-1-3-7-18(13)14/h4-5,8-9H,1-3,6-7H2/b11-9+
InChIKeyAEYGJIDPTJWZEH-PKNBQFBNSA-N
MW270.36 g/mol
LogP3.13
Rot. Bonds2

About (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile

(E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 6264966) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID6264966
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name(E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H14N4S/c15-10-11(9-12-5-4-8-19-12)14-17-16-13-6-2-1-3-7-18(13)14/h4-5,8-9H,1-3,6-7H2/b11-9+
InChIKeyAEYGJIDPTJWZEH-PKNBQFBNSA-N
XLogP3.13
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile (CID 6264966) is (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1cccs1)c1nnc2n1CCCCC2.
What is the InChIKey of (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is AEYGJIDPTJWZEH-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H14N4S/c15-10-11(9-12-5-4-8-19-12)14-17-16-13-6-2-1-3-7-18(13)14/h4-5,8-9H,1-3,6-7H2/b11-9+.
What are the key properties of (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile?
(E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 270.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 6264966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).