(2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

C18H19N5S2 — CID 2316665

IUPAC(2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESCCN1C(c2cccs2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C18H19N5S2/c1-2-22-14(15-7-6-10-24-15)12-25-18(22)13(11-19)17-21-20-16-8-4-3-5-9-23(16)17/h6-7,10,12H,2-5,8-9H2,1H3/b18-13+
InChIKeyFJMJPYQDPVVTKP-QGOAFFKASA-N
MW369.52 g/mol
LogP4.33
Rot. Bonds3

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

(2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (PubChem CID 2316665) has the molecular formula C18H19N5S2 and a molecular weight of 369.52 g/mol. Its IUPAC name is (2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
PubChem CID2316665
Molecular FormulaC18H19N5S2
Molecular Weight369.52 g/mol
Exact Mass369.11
IUPAC Name(2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESCCN1C(c2cccs2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C18H19N5S2/c1-2-22-14(15-7-6-10-24-15)12-25-18(22)13(11-19)17-21-20-16-8-4-3-5-9-23(16)17/h6-7,10,12H,2-5,8-9H2,1H3/b18-13+
InChIKeyFJMJPYQDPVVTKP-QGOAFFKASA-N
XLogP4.33
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The IUPAC name of (2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 2316665) is (2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.
What is the SMILES notation for (2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The canonical SMILES for (2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is CCN1C(c2cccs2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2.
What is the InChIKey of (2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The InChIKey is FJMJPYQDPVVTKP-QGOAFFKASA-N. The full InChI is InChI=1S/C18H19N5S2/c1-2-22-14(15-7-6-10-24-15)12-25-18(22)13(11-19)17-21-20-16-8-4-3-5-9-23(16)17/h6-7,10,12H,2-5,8-9H2,1H3/b18-13+.
What are the key properties of (2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
(2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile has a molecular weight of 369.52 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-ethyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is sourced from PubChem (CID 2316665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).