5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile

C9H9N5S — CID 166541998

IUPAC5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile
SMILESCC(C)c1ncnn1-c1cnc(C#N)s1
InChIInChI=1S/C9H9N5S/c1-6(2)9-12-5-13-14(9)8-4-11-7(3-10)15-8/h4-6H,1-2H3
InChIKeyUGEDDIJSXNSTRW-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.72
Rot. Bonds2

About 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile

5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile (PubChem CID 166541998) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile
PubChem CID166541998
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile
SMILESCC(C)c1ncnn1-c1cnc(C#N)s1
InChIInChI=1S/C9H9N5S/c1-6(2)9-12-5-13-14(9)8-4-11-7(3-10)15-8/h4-6H,1-2H3
InChIKeyUGEDDIJSXNSTRW-UHFFFAOYSA-N
XLogP1.72
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
CID 164588884
6-[5-[(1S)-1-aminoethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
CID 155676495
5-methyl-2-(5-propan-2-yl-1,2,4-triazol-1-yl)pyridine
CID 166878634
3-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,2-thiazole
CID 166542000
2-bromo-5-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrazine
CID 178047135
4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine
CID 178027940
6-(5-hexan-2-yl-1,2,4-triazol-1-yl)pyridine-3-carbonitrile
CID 170255842
[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium
CID 177145728
N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane
CID 156744783
N-[1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]formamide
CID 166878526
1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile
CID 83695851
3-chloro-5-[chloro(difluoro)methyl]-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156744731

Frequently Asked Questions

What is the IUPAC name of 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile?
The IUPAC name of 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile (CID 166541998) is 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile is CC(C)c1ncnn1-c1cnc(C#N)s1.
What is the InChIKey of 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile?
The InChIKey is UGEDDIJSXNSTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c1-6(2)9-12-5-13-14(9)8-4-11-7(3-10)15-8/h4-6H,1-2H3.
What are the key properties of 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile?
5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile has a molecular weight of 219.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-propan-2-yl-1,2,4-triazol-1-yl)-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 166541998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).