1,2-thiazole-3,4,5-tricarbonitrile

C6N4S — CID 45121762

IUPAC1,2-thiazole-3,4,5-tricarbonitrile
SMILESN#Cc1nsc(C#N)c1C#N
InChIInChI=1S/C6N4S/c7-1-4-5(2-8)10-11-6(4)3-9
InChIKeyPPFVJJFCZQQCOQ-UHFFFAOYSA-N
MW160.16 g/mol
LogP0.76
Rot. Bonds

About 1,2-thiazole-3,4,5-tricarbonitrile

1,2-thiazole-3,4,5-tricarbonitrile (PubChem CID 45121762) has the molecular formula C6N4S and a molecular weight of 160.16 g/mol. Its IUPAC name is 1,2-thiazole-3,4,5-tricarbonitrile.

Molecular Properties

Compound Name1,2-thiazole-3,4,5-tricarbonitrile
PubChem CID45121762
Molecular FormulaC6N4S
Molecular Weight160.16 g/mol
Exact Mass159.98
IUPAC Name1,2-thiazole-3,4,5-tricarbonitrile
SMILESN#Cc1nsc(C#N)c1C#N
InChIInChI=1S/C6N4S/c7-1-4-5(2-8)10-11-6(4)3-9
InChIKeyPPFVJJFCZQQCOQ-UHFFFAOYSA-N
XLogP0.76
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.16
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2-thiazole-3,4,5-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dichloro-1,2-thiazole-3-carbonitrile
CID 82654019
5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid
CID 82413415
3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile
CID 70451316
5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
CID 512963
4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile
CID 134417912
3,4,9,10,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene-5,6,11,12,16,17-hexacarbonitrile
CID 70451312
5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile
CID 73425162
4,5-dicyano-1,3-thiazole-2-carboxamide
CID 102300920
3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid
CID 11446805
3-phenyl-1,2,4-thiadiazole-5-carbonitrile
CID 15394762
1,5-diaminopyrazole-3,4-dicarbonitrile
CID 55289853
6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile
CID 166870582

Frequently Asked Questions

What is the IUPAC name of 1,2-thiazole-3,4,5-tricarbonitrile?
The IUPAC name of 1,2-thiazole-3,4,5-tricarbonitrile (CID 45121762) is 1,2-thiazole-3,4,5-tricarbonitrile.
What is the SMILES notation for 1,2-thiazole-3,4,5-tricarbonitrile?
The canonical SMILES for 1,2-thiazole-3,4,5-tricarbonitrile is N#Cc1nsc(C#N)c1C#N.
What is the InChIKey of 1,2-thiazole-3,4,5-tricarbonitrile?
The InChIKey is PPFVJJFCZQQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6N4S/c7-1-4-5(2-8)10-11-6(4)3-9.
What are the key properties of 1,2-thiazole-3,4,5-tricarbonitrile?
1,2-thiazole-3,4,5-tricarbonitrile has a molecular weight of 160.16 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-thiazole-3,4,5-tricarbonitrile is sourced from PubChem (CID 45121762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).