4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C16H14F3N3OS — CID 58244291

IUPAC4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2cccs2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C16H14F3N3OS/c1-16(2,23-13-10(18)7-9(17)8-11(13)19)15-21-20-14(22(15)3)12-5-4-6-24-12/h4-8H,1-3H3
InChIKeyRKDMFQRLFLHQST-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.28
Rot. Bonds4

About 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58244291) has the molecular formula C16H14F3N3OS and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58244291
Molecular FormulaC16H14F3N3OS
Molecular Weight353.37 g/mol
Exact Mass353.08
IUPAC Name4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2cccs2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C16H14F3N3OS/c1-16(2,23-13-10(18)7-9(17)8-11(13)19)15-21-20-14(22(15)3)12-5-4-6-24-12/h4-8H,1-3H3
InChIKeyRKDMFQRLFLHQST-UHFFFAOYSA-N
XLogP4.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1781525
CID 1781525
CID 2408776
CID 2408776
CID 11257640
CID 11257640
CID 57475360
CID 57475360
CID 58243622
CID 58243622
CID 58243627
CID 58243627
CID 58243686
CID 58243686
CID 58243711
CID 58243711
CID 58243809
CID 58243809
CID 58243950
CID 58243950
CID 58243998
CID 58243998
CID 58244098
CID 58244098

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58244291) is 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2cccs2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is RKDMFQRLFLHQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS/c1-16(2,23-13-10(18)7-9(17)8-11(13)19)15-21-20-14(22(15)3)12-5-4-6-24-12/h4-8H,1-3H3.
What are the key properties of 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 353.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-thiophen-2-yl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58244291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).