(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C18H22N4O2S — CID 97453254

IUPAC(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(CCCc2c[nH]c3ccccc23)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O2S/c1-13-20-18(22(21-13)15-9-10-25(23,24)12-15)8-4-5-14-11-19-17-7-3-2-6-16(14)17/h2-3,6-7,11,15,19H,4-5,8-10,12H2,1H3/t15-/m0/s1
InChIKeyHHISRXQZGJFTBG-HNNXBMFYSA-N
MW358.47 g/mol
LogP2.60
Rot. Bonds5

About (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 97453254) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID97453254
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(CCCc2c[nH]c3ccccc23)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O2S/c1-13-20-18(22(21-13)15-9-10-25(23,24)12-15)8-4-5-14-11-19-17-7-3-2-6-16(14)17/h2-3,6-7,11,15,19H,4-5,8-10,12H2,1H3/t15-/m0/s1
InChIKeyHHISRXQZGJFTBG-HNNXBMFYSA-N
XLogP2.60
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)propyl]-1H-indole
CID 72926252
1-(1,1-dioxothiolan-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-methylpyrazole-4-carboxamide
CID 110383643
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-(1H-indol-3-yl)propanamide
CID 33365211
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-(1H-indol-3-yl)butanamide
CID 8890878
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993
2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)ethanone
CID 40855336
(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 51684127
1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 97435524
(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129402017
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169398
(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97127725

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 97453254) is (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1nc(CCCc2c[nH]c3ccccc23)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is HHISRXQZGJFTBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-13-20-18(22(21-13)15-9-10-25(23,24)12-15)8-4-5-14-11-19-17-7-3-2-6-16(14)17/h2-3,6-7,11,15,19H,4-5,8-10,12H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 358.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97453254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).