1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid

C13H16N4O2S — CID 103249483

IUPAC1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC2CCCc3sccc32)nn1
InChIInChI=1S/C13H16N4O2S/c18-13(19)11-8-17(16-15-11)6-5-14-10-2-1-3-12-9(10)4-7-20-12/h4,7-8,10,14H,1-3,5-6H2,(H,18,19)
InChIKeyWDWLYMSRBNGIOZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.71
Rot. Bonds5

About 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid

1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103249483) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103249483
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC2CCCc3sccc32)nn1
InChIInChI=1S/C13H16N4O2S/c18-13(19)11-8-17(16-15-11)6-5-14-10-2-1-3-12-9(10)4-7-20-12/h4,7-8,10,14H,1-3,5-6H2,(H,18,19)
InChIKeyWDWLYMSRBNGIOZ-UHFFFAOYSA-N
XLogP1.71
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
CID 83109887
1-[2-[(2-oxopiperidin-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103248575
N-(2-thiomorpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783260
1-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103255513
1-[2-[(2-methylcyclopentyl)amino]ethyl]triazole-4-carboxylic acid
CID 103251315
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid
CID 114100939
1-(4-methylpiperazin-1-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethanone
CID 62840325
1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid
CID 103242627
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840199
tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 115715340
N-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetamide
CID 62841242

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid (CID 103249483) is 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNC2CCCc3sccc32)nn1.
What is the InChIKey of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is WDWLYMSRBNGIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c18-13(19)11-8-17(16-15-11)6-5-14-10-2-1-3-12-9(10)4-7-20-12/h4,7-8,10,14H,1-3,5-6H2,(H,18,19).
What are the key properties of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103249483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).