3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C19H25N3O3S — CID 72866772

IUPAC3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(C(C)(C)Oc2ccc3c(c2)CCC3)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H25N3O3S/c1-13-20-18(22(21-13)16-9-10-26(23,24)12-16)19(2,3)25-17-8-7-14-5-4-6-15(14)11-17/h7-8,11,16H,4-6,9-10,12H2,1-3H3
InChIKeyWYJCKLATSIMHNT-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.75
Rot. Bonds4

About 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 72866772) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID72866772
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(C(C)(C)Oc2ccc3c(c2)CCC3)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H25N3O3S/c1-13-20-18(22(21-13)16-9-10-26(23,24)12-16)19(2,3)25-17-8-7-14-5-4-6-15(14)11-17/h7-8,11,16H,4-6,9-10,12H2,1-3H3
InChIKeyWYJCKLATSIMHNT-UHFFFAOYSA-N
XLogP2.75
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide with MolForge

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Related Compounds

(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97127725
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
(3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 42478028
N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)pyrazol-5-yl]methanesulfonamide
CID 42175137
N-[(3S)-1,1-dioxothiolan-3-yl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 95335063
(2S)-2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(3R)-1,1-dioxothiolan-3-yl]butanamide
CID 35329287
3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide
CID 43531676
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86873576
3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72904081
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 21008615

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 72866772) is 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1nc(C(C)(C)Oc2ccc3c(c2)CCC3)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is WYJCKLATSIMHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-13-20-18(22(21-13)16-9-10-26(23,24)12-16)19(2,3)25-17-8-7-14-5-4-6-15(14)11-17/h7-8,11,16H,4-6,9-10,12H2,1-3H3.
What are the key properties of 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 375.49 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72866772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).