1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid

C14H15N3O3S — CID 61303951

IUPAC1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)c2ccc3c(c2)CCC3)nn1
InChIInChI=1S/C14H15N3O3S/c18-14(19)13-9-17(16-15-13)6-7-21(20)12-5-4-10-2-1-3-11(10)8-12/h4-5,8-9H,1-3,6-7H2,(H,18,19)
InChIKeyFQKXZOQUURCSIR-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.27
Rot. Bonds5

About 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid

1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid (PubChem CID 61303951) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid
PubChem CID61303951
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)c2ccc3c(c2)CCC3)nn1
InChIInChI=1S/C14H15N3O3S/c18-14(19)13-9-17(16-15-13)6-7-21(20)12-5-4-10-2-1-3-11(10)8-12/h4-5,8-9H,1-3,6-7H2,(H,18,19)
InChIKeyFQKXZOQUURCSIR-UHFFFAOYSA-N
XLogP1.27
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chlorophenyl)sulfinylethyl]triazole-4-carboxylic acid
CID 61303329
3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-phenylpropan-1-one
CID 116694915
2,3-dihydro-1H-indene-5-sulfinic acid
CID 22503835
1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid
CID 107753399
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996550
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)ethyl]triazole-4-carboxylic acid
CID 43151042
4-[4-(2,3-dihydro-1H-inden-5-yl)triazol-1-yl]-2-methylbutan-2-ol
CID 138056381
5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
CID 63793177

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid (CID 61303951) is 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCS(=O)c2ccc3c(c2)CCC3)nn1.
What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is FQKXZOQUURCSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-14(19)13-9-17(16-15-13)6-7-21(20)12-5-4-10-2-1-3-11(10)8-12/h4-5,8-9H,1-3,6-7H2,(H,18,19).
What are the key properties of 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid?
1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61303951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).