5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole

C20H16ClF2N3OS — CID 118621054

IUPAC5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole
SMILESC=CCSC(c1ncn[nH]1)[C@]1(c2ccc(F)cc2F)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C20H16ClF2N3OS/c1-2-9-28-18(19-24-11-25-26-19)20(14-8-7-12(22)10-16(14)23)17(27-20)13-5-3-4-6-15(13)21/h2-8,10-11,17-18H,1,9H2,(H,24,25,26)/t17-,18?,20+/m0/s1
InChIKeyQXHZJJIWXYNCBI-NKUTVCTDSA-N
MW419.88 g/mol
LogP5.36
Rot. Bonds7

About 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole

5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole (PubChem CID 118621054) has the molecular formula C20H16ClF2N3OS and a molecular weight of 419.88 g/mol. Its IUPAC name is 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole
PubChem CID118621054
Molecular FormulaC20H16ClF2N3OS
Molecular Weight419.88 g/mol
Exact Mass419.07
IUPAC Name5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole
SMILESC=CCSC(c1ncn[nH]1)[C@]1(c2ccc(F)cc2F)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C20H16ClF2N3OS/c1-2-9-28-18(19-24-11-25-26-19)20(14-8-7-12(22)10-16(14)23)17(27-20)13-5-3-4-6-15(13)21/h2-8,10-11,17-18H,1,9H2,(H,24,25,26)/t17-,18?,20+/m0/s1
InChIKeyQXHZJJIWXYNCBI-NKUTVCTDSA-N
XLogP5.36
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole (CID 118621054) is 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole is C=CCSC(c1ncn[nH]1)[C@]1(c2ccc(F)cc2F)O[C@H]1c1ccccc1Cl.
What is the InChIKey of 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole?
The InChIKey is QXHZJJIWXYNCBI-NKUTVCTDSA-N. The full InChI is InChI=1S/C20H16ClF2N3OS/c1-2-9-28-18(19-24-11-25-26-19)20(14-8-7-12(22)10-16(14)23)17(27-20)13-5-3-4-6-15(13)21/h2-8,10-11,17-18H,1,9H2,(H,24,25,26)/t17-,18?,20+/m0/s1.
What are the key properties of 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole?
5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole has a molecular weight of 419.88 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]-prop-2-enylsulfanylmethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 118621054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).