3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C21H18F3N3O2S — CID 2732223

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC#CCSc1nnc(Cc2ccc(OC)c(OC)c2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2S/c1-4-10-30-20-26-25-19(12-14-8-9-17(28-2)18(11-14)29-3)27(20)16-7-5-6-15(13-16)21(22,23)24/h1,5-9,11,13H,10,12H2,2-3H3
InChIKeySWKJFGJIEWEQPY-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.62
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 2732223) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID2732223
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC#CCSc1nnc(Cc2ccc(OC)c(OC)c2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2S/c1-4-10-30-20-26-25-19(12-14-8-9-17(28-2)18(11-14)29-3)27(20)16-7-5-6-15(13-16)21(22,23)24/h1,5-9,11,13H,10,12H2,2-3H3
InChIKeySWKJFGJIEWEQPY-UHFFFAOYSA-N
XLogP4.62
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 2743303
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 42798856
2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27944205
2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16504342
2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3167420
ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912786
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 4541995
8-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117145514
3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride
CID 154906282
2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2813138
N-[[5-ethylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 40826975

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 2732223) is 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is C#CCSc1nnc(Cc2ccc(OC)c(OC)c2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is SWKJFGJIEWEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-4-10-30-20-26-25-19(12-14-8-9-17(28-2)18(11-14)29-3)27(20)16-7-5-6-15(13-16)21(22,23)24/h1,5-9,11,13H,10,12H2,2-3H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 433.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 2732223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).