[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

C20H22FN4O2S+ — CID 7257008

IUPAC[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](c1nnc(SCc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1)[NH+](C)C
InChIInChI=1S/C20H21FN4O2S/c1-13(24(2)3)19-22-23-20(25(19)16-7-5-15(21)6-8-16)28-11-14-4-9-17-18(10-14)27-12-26-17/h4-10,13H,11-12H2,1-3H3/p+1/t13-/m1/s1
InChIKeyKYXCVWRPKBCBMV-CYBMUJFWSA-O
MW401.49 g/mol
LogP2.63
Rot. Bonds6

About [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (PubChem CID 7257008) has the molecular formula C20H22FN4O2S+ and a molecular weight of 401.49 g/mol. Its IUPAC name is [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
PubChem CID7257008
Molecular FormulaC20H22FN4O2S+
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
SMILESC[C@H](c1nnc(SCc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1)[NH+](C)C
InChIInChI=1S/C20H21FN4O2S/c1-13(24(2)3)19-22-23-20(25(19)16-7-5-15(21)6-8-16)28-11-14-4-9-17-18(10-14)27-12-26-17/h4-10,13H,11-12H2,1-3H3/p+1/t13-/m1/s1
InChIKeyKYXCVWRPKBCBMV-CYBMUJFWSA-O
XLogP2.63
TPSA53.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[4-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249823
[(1R)-1-[5-(2-cyanoethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249782
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189855
[(1S)-1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249496
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 17476688
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249522
[(1R)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7256970
[(1S)-1-[4-(4-fluorophenyl)-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249538
4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
CID 162655469
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7249683
[(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2127461
1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 17415228

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium (CID 7257008) is [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is C[C@H](c1nnc(SCc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
The InChIKey is KYXCVWRPKBCBMV-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H21FN4O2S/c1-13(24(2)3)19-22-23-20(25(19)16-7-5-15(21)6-8-16)28-11-14-4-9-17-18(10-14)27-12-26-17/h4-10,13H,11-12H2,1-3H3/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium?
[(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium has a molecular weight of 401.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium is sourced from PubChem (CID 7257008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).