3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile

C12H7N5S — CID 63152144

IUPAC3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2csc(-c3ncn[nH]3)n2)c1
InChIInChI=1S/C12H7N5S/c13-5-8-2-1-3-9(4-8)10-6-18-12(16-10)11-14-7-15-17-11/h1-4,6-7H,(H,14,15,17)
InChIKeyUVDJYTKAWLVIGB-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.47
Rot. Bonds2

About 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile

3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 63152144) has the molecular formula C12H7N5S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID63152144
Molecular FormulaC12H7N5S
Molecular Weight253.29 g/mol
Exact Mass253.04
IUPAC Name3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2csc(-c3ncn[nH]3)n2)c1
InChIInChI=1S/C12H7N5S/c13-5-8-2-1-3-9(4-8)10-6-18-12(16-10)11-14-7-15-17-11/h1-4,6-7H,(H,14,15,17)
InChIKeyUVDJYTKAWLVIGB-UHFFFAOYSA-N
XLogP2.47
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 55152978
3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
4-[3-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 62946114
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152333
3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 81495135
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 82733378
3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152380
3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile
CID 153365704
4-(5-bromothiophen-2-yl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 62944454
4-(4-propan-2-yloxyphenyl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 62945283
3-[2-(methoxymethyl)-1,3-thiazol-4-yl]benzonitrile
CID 55220678

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile (CID 63152144) is 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile is N#Cc1cccc(-c2csc(-c3ncn[nH]3)n2)c1.
What is the InChIKey of 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is UVDJYTKAWLVIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5S/c13-5-8-2-1-3-9(4-8)10-6-18-12(16-10)11-14-7-15-17-11/h1-4,6-7H,(H,14,15,17).
What are the key properties of 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 253.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 63152144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).