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

C21H18N4O2S — CID 2464014

IUPAC(3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCc1cccc(-n2c(S[C@H]3CCOC3=O)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H18N4O2S/c1-13-5-4-6-14(11-13)25-19(16-12-22-17-8-3-2-7-15(16)17)23-24-21(25)28-18-9-10-27-20(18)26/h2-8,11-12,18,22H,9-10H2,1H3/t18-/m0/s1
InChIKeyQFEKEXZLWVYCLN-SFHVURJKSA-N
MW390.47 g/mol
LogP4.13
Rot. Bonds4

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

(3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 2464014) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is (3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID2464014
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name(3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCc1cccc(-n2c(S[C@H]3CCOC3=O)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H18N4O2S/c1-13-5-4-6-14(11-13)25-19(16-12-22-17-8-3-2-7-15(16)17)23-24-21(25)28-18-9-10-27-20(18)26/h2-8,11-12,18,22H,9-10H2,1H3/t18-/m0/s1
InChIKeyQFEKEXZLWVYCLN-SFHVURJKSA-N
XLogP4.13
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 136919145
(3R)-3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2600863
(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
(3R,5R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 135881978
methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660
3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 135710425
(3S)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 135840762
N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137290146
N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710413
(3S)-3-[[4-(3,4-dichlorophenyl)-5-[3-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25393300
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135710409

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 2464014) is (3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is Cc1cccc(-n2c(S[C@H]3CCOC3=O)nnc2-c2c[nH]c3ccccc23)c1.
What is the InChIKey of (3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is QFEKEXZLWVYCLN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-5-4-6-14(11-13)25-19(16-12-22-17-8-3-2-7-15(16)17)23-24-21(25)28-18-9-10-27-20(18)26/h2-8,11-12,18,22H,9-10H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 390.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 2464014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).