4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole

C13H14F3N3OS — CID 129393180

IUPAC4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole
SMILESC[C@H](Sc1nnc(COc2ccccc2)n1C)C(F)(F)F
InChIInChI=1S/C13H14F3N3OS/c1-9(13(14,15)16)21-12-18-17-11(19(12)2)8-20-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyYSNYFJHELDYLDU-VIFPVBQESA-N
MW317.34 g/mol
LogP3.44
Rot. Bonds5

About 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole

4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole (PubChem CID 129393180) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole
PubChem CID129393180
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole
SMILESC[C@H](Sc1nnc(COc2ccccc2)n1C)C(F)(F)F
InChIInChI=1S/C13H14F3N3OS/c1-9(13(14,15)16)21-12-18-17-11(19(12)2)8-20-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyYSNYFJHELDYLDU-VIFPVBQESA-N
XLogP3.44
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-4-methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazole
CID 84588983
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2947078
(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41190026
(1R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41438513
4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964
1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2975711
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
3-methylsulfanyl-5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 862404
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
CID 19632308

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole (CID 129393180) is 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole is C[C@H](Sc1nnc(COc2ccccc2)n1C)C(F)(F)F.
What is the InChIKey of 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole?
The InChIKey is YSNYFJHELDYLDU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-9(13(14,15)16)21-12-18-17-11(19(12)2)8-20-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole?
4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole has a molecular weight of 317.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(phenoxymethyl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 129393180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).