5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C14H14F3N5S — CID 72921840

IUPAC5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1cnn(Cc2nc(Cc3cccs3)nn2CC(F)(F)F)c1
InChIInChI=1S/C14H14F3N5S/c1-10-6-18-21(7-10)8-13-19-12(5-11-3-2-4-23-11)20-22(13)9-14(15,16)17/h2-4,6-7H,5,8-9H2,1H3
InChIKeySXFXUYPGIHSYGO-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.05
Rot. Bonds5

About 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72921840) has the molecular formula C14H14F3N5S and a molecular weight of 341.36 g/mol. Its IUPAC name is 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72921840
Molecular FormulaC14H14F3N5S
Molecular Weight341.36 g/mol
Exact Mass341.09
IUPAC Name5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1cnn(Cc2nc(Cc3cccs3)nn2CC(F)(F)F)c1
InChIInChI=1S/C14H14F3N5S/c1-10-6-18-21(7-10)8-13-19-12(5-11-3-2-4-23-11)20-22(13)9-14(15,16)17/h2-4,6-7H,5,8-9H2,1H3
InChIKeySXFXUYPGIHSYGO-UHFFFAOYSA-N
XLogP3.05
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72921840) is 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1cnn(Cc2nc(Cc3cccs3)nn2CC(F)(F)F)c1.
What is the InChIKey of 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is SXFXUYPGIHSYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5S/c1-10-6-18-21(7-10)8-13-19-12(5-11-3-2-4-23-11)20-22(13)9-14(15,16)17/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 341.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72921840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).