2-(3-prop-2-enyl-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

C19H19N5S2 — CID 5102942

IUPAC2-(3-prop-2-enyl-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
SMILESC=CCN1C(c2cccs2)=CSC1=C(C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C19H19N5S2/c1-2-9-23-15(16-7-6-11-25-16)13-26-19(23)14(12-20)18-22-21-17-8-4-3-5-10-24(17)18/h2,6-7,11,13H,1,3-5,8-10H2
InChIKeyTWJYSRDEWKFXGT-UHFFFAOYSA-N
MW381.53 g/mol
LogP4.49
Rot. Bonds4

About 2-(3-prop-2-enyl-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

2-(3-prop-2-enyl-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 5102942) has the molecular formula C19H19N5S2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 2-(3-prop-2-enyl-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 Name2-(3-prop-2-enyl-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 CID5102942
Molecular FormulaC19H19N5S2
Molecular Weight381.53 g/mol
Exact Mass381.11
IUPAC Name2-(3-prop-2-enyl-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
SMILESC=CCN1C(c2cccs2)=CSC1=C(C#N)c1nnc2n1CCCCC2
InChIInChI=1S/C19H19N5S2/c1-2-9-23-15(16-7-6-11-25-16)13-26-19(23)14(12-20)18-22-21-17-8-4-3-5-10-24(17)18/h2,6-7,11,13H,1,3-5,8-10H2
InChIKeyTWJYSRDEWKFXGT-UHFFFAOYSA-N
XLogP4.49
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-2-enyl-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 2-(3-prop-2-enyl-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 5102942) is 2-(3-prop-2-enyl-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 2-(3-prop-2-enyl-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 2-(3-prop-2-enyl-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 C=CCN1C(c2cccs2)=CSC1=C(C#N)c1nnc2n1CCCCC2.
What is the InChIKey of 2-(3-prop-2-enyl-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 TWJYSRDEWKFXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S2/c1-2-9-23-15(16-7-6-11-25-16)13-26-19(23)14(12-20)18-22-21-17-8-4-3-5-10-24(17)18/h2,6-7,11,13H,1,3-5,8-10H2.
What are the key properties of 2-(3-prop-2-enyl-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?
2-(3-prop-2-enyl-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 381.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-enyl-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 5102942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).