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

C14H16F3N3OS — CID 97443962

IUPAC5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESC[C@@]1(c2nc(Cc3cccs3)nn2CC(F)(F)F)CCCO1
InChIInChI=1S/C14H16F3N3OS/c1-13(5-3-6-21-13)12-18-11(8-10-4-2-7-22-10)19-20(12)9-14(15,16)17/h2,4,7H,3,5-6,8-9H2,1H3/t13-/m0/s1
InChIKeyUPRDUPVMSWYFJL-ZDUSSCGKSA-N
MW331.36 g/mol
LogP3.52
Rot. Bonds4

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

5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 97443962) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is 5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID97443962
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC Name5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESC[C@@]1(c2nc(Cc3cccs3)nn2CC(F)(F)F)CCCO1
InChIInChI=1S/C14H16F3N3OS/c1-13(5-3-6-21-13)12-18-11(8-10-4-2-7-22-10)19-20(12)9-14(15,16)17/h2,4,7H,3,5-6,8-9H2,1H3/t13-/m0/s1
InChIKeyUPRDUPVMSWYFJL-ZDUSSCGKSA-N
XLogP3.52
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 97443962) is 5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is C[C@@]1(c2nc(Cc3cccs3)nn2CC(F)(F)F)CCCO1.
What is the InChIKey of 5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is UPRDUPVMSWYFJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16F3N3OS/c1-13(5-3-6-21-13)12-18-11(8-10-4-2-7-22-10)19-20(12)9-14(15,16)17/h2,4,7H,3,5-6,8-9H2,1H3/t13-/m0/s1.
What are the key properties of 5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 331.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-methyloxolan-2-yl]-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 97443962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).