1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid

C11H13ClN4O2S — CID 61442034

IUPAC1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccc(Cl)s1
InChIInChI=1S/C11H13ClN4O2S/c1-15(6-8-2-3-10(12)19-8)4-5-16-7-9(11(17)18)13-14-16/h2-3,7H,4-6H2,1H3,(H,17,18)
InChIKeyMLRMDFSJQABPPM-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.82
Rot. Bonds6

About 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid

1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 61442034) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
PubChem CID61442034
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccc(Cl)s1
InChIInChI=1S/C11H13ClN4O2S/c1-15(6-8-2-3-10(12)19-8)4-5-16-7-9(11(17)18)13-14-16/h2-3,7H,4-6H2,1H3,(H,17,18)
InChIKeyMLRMDFSJQABPPM-UHFFFAOYSA-N
XLogP1.82
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid (CID 61442034) is 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is MLRMDFSJQABPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-15(6-8-2-3-10(12)19-8)4-5-16-7-9(11(17)18)13-14-16/h2-3,7H,4-6H2,1H3,(H,17,18).
What are the key properties of 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 300.77 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61442034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).