5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

C16H14FN5S — CID 170147435

IUPAC5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCCCc1sc(-c2ccc(F)c(C)c2)nc1-c1n[nH]nc1C#N
InChIInChI=1S/C16H14FN5S/c1-3-4-13-15(14-12(8-18)20-22-21-14)19-16(23-13)10-5-6-11(17)9(2)7-10/h5-7H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyHNKGBRGWWVLKGV-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.87
Rot. Bonds4

About 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 170147435) has the molecular formula C16H14FN5S and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID170147435
Molecular FormulaC16H14FN5S
Molecular Weight327.39 g/mol
Exact Mass327.10
IUPAC Name5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCCCc1sc(-c2ccc(F)c(C)c2)nc1-c1n[nH]nc1C#N
InChIInChI=1S/C16H14FN5S/c1-3-4-13-15(14-12(8-18)20-22-21-14)19-16(23-13)10-5-6-11(17)9(2)7-10/h5-7H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyHNKGBRGWWVLKGV-UHFFFAOYSA-N
XLogP3.87
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 170147435) is 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is CCCc1sc(-c2ccc(F)c(C)c2)nc1-c1n[nH]nc1C#N.
What is the InChIKey of 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is HNKGBRGWWVLKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5S/c1-3-4-13-15(14-12(8-18)20-22-21-14)19-16(23-13)10-5-6-11(17)9(2)7-10/h5-7H,3-4H2,1-2H3,(H,20,21,22).
What are the key properties of 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).