(3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C20H15ClN4O2S — CID 136919145

IUPAC(3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN4O2S/c21-12-5-7-13(8-6-12)25-18(15-11-22-16-4-2-1-3-14(15)16)23-24-20(25)28-17-9-10-27-19(17)26/h1-8,11,17,22H,9-10H2/t17-/m1/s1
InChIKeyQHVSPNYOFWZQKG-QGZVFWFLSA-N
MW410.89 g/mol
LogP4.48
Rot. Bonds4

About (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 136919145) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID136919145
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name(3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN4O2S/c21-12-5-7-13(8-6-12)25-18(15-11-22-16-4-2-1-3-14(15)16)23-24-20(25)28-17-9-10-27-19(17)26/h1-8,11,17,22H,9-10H2/t17-/m1/s1
InChIKeyQHVSPNYOFWZQKG-QGZVFWFLSA-N
XLogP4.48
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Related Compounds

(3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2464014
(3R,5R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 135881978
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
(3R)-3-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 135940555
(3R)-3-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 135898105
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 135710288
(3R)-3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2600863
(3S)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 135840762
3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135558130
ethyl 6-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 135570305
(3S)-3-[[4-(3,4-dichlorophenyl)-5-[3-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25393300

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 136919145) is (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCC[C@H]1Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is QHVSPNYOFWZQKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c21-12-5-7-13(8-6-12)25-18(15-11-22-16-4-2-1-3-14(15)16)23-24-20(25)28-17-9-10-27-19(17)26/h1-8,11,17,22H,9-10H2/t17-/m1/s1.
What are the key properties of (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 410.89 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 136919145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).