1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide

C15H21N5OS — CID 70729494

IUPAC1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide
SMILESCc1ccc(SCCN(C)C(=O)c2cn(CCN)nn2)cc1
InChIInChI=1S/C15H21N5OS/c1-12-3-5-13(6-4-12)22-10-9-19(2)15(21)14-11-20(8-7-16)18-17-14/h3-6,11H,7-10,16H2,1-2H3
InChIKeyWRNZLHNIXWLFFL-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.41
Rot. Bonds7

About 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide (PubChem CID 70729494) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide
PubChem CID70729494
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide
SMILESCc1ccc(SCCN(C)C(=O)c2cn(CCN)nn2)cc1
InChIInChI=1S/C15H21N5OS/c1-12-3-5-13(6-4-12)22-10-9-19(2)15(21)14-11-20(8-7-16)18-17-14/h3-6,11H,7-10,16H2,1-2H3
InChIKeyWRNZLHNIXWLFFL-UHFFFAOYSA-N
XLogP1.41
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide (CID 70729494) is 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide is Cc1ccc(SCCN(C)C(=O)c2cn(CCN)nn2)cc1.
What is the InChIKey of 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide?
The InChIKey is WRNZLHNIXWLFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-12-3-5-13(6-4-12)22-10-9-19(2)15(21)14-11-20(8-7-16)18-17-14/h3-6,11H,7-10,16H2,1-2H3.
What are the key properties of 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]triazole-4-carboxamide is sourced from PubChem (CID 70729494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).