2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

C17H16N6S — CID 46865753

IUPAC2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESCCn1cc(-c2nc(-c3ccccc3)c(-c3ncn[nH]3)s2)c(C)n1
InChIInChI=1S/C17H16N6S/c1-3-23-9-13(11(2)22-23)17-20-14(12-7-5-4-6-8-12)15(24-17)16-18-10-19-21-16/h4-10H,3H2,1-2H3,(H,18,19,21)
InChIKeyLHFSWEKTDXDXSV-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.79
Rot. Bonds4

About 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (PubChem CID 46865753) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
PubChem CID46865753
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESCCn1cc(-c2nc(-c3ccccc3)c(-c3ncn[nH]3)s2)c(C)n1
InChIInChI=1S/C17H16N6S/c1-3-23-9-13(11(2)22-23)17-20-14(12-7-5-4-6-8-12)15(24-17)16-18-10-19-21-16/h4-10H,3H2,1-2H3,(H,18,19,21)
InChIKeyLHFSWEKTDXDXSV-UHFFFAOYSA-N
XLogP3.79
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The IUPAC name of 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (CID 46865753) is 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.
What is the SMILES notation for 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The canonical SMILES for 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is CCn1cc(-c2nc(-c3ccccc3)c(-c3ncn[nH]3)s2)c(C)n1.
What is the InChIKey of 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The InChIKey is LHFSWEKTDXDXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-3-23-9-13(11(2)22-23)17-20-14(12-7-5-4-6-8-12)15(24-17)16-18-10-19-21-16/h4-10H,3H2,1-2H3,(H,18,19,21).
What are the key properties of 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole has a molecular weight of 336.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-methylpyrazol-4-yl)-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is sourced from PubChem (CID 46865753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).