1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide

C15H23N5O2S — CID 50960137

IUPAC1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide
SMILESCCC(CO)N(Cc1ccc(C)s1)C(=O)c1cn(CCN)nn1
InChIInChI=1S/C15H23N5O2S/c1-3-12(10-21)20(8-13-5-4-11(2)23-13)15(22)14-9-19(7-6-16)18-17-14/h4-5,9,12,21H,3,6-8,10,16H2,1-2H3
InChIKeyXPSQDYGBYYFDPI-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.02
Rot. Bonds8

About 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide (PubChem CID 50960137) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide
PubChem CID50960137
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide
SMILESCCC(CO)N(Cc1ccc(C)s1)C(=O)c1cn(CCN)nn1
InChIInChI=1S/C15H23N5O2S/c1-3-12(10-21)20(8-13-5-4-11(2)23-13)15(22)14-9-19(7-6-16)18-17-14/h4-5,9,12,21H,3,6-8,10,16H2,1-2H3
InChIKeyXPSQDYGBYYFDPI-UHFFFAOYSA-N
XLogP1.02
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-propan-2-yl-1-[4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclohexyl]triazole-4-carboxamide
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1-[2-hydroxy-2-(thiophen-3-yl)ethyl]-N-[1-(thiophen-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
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[(2S)-2-methylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)triazol-4-yl]methanone
CID 120109225
N-[(1,4-dioxan-2-yl)methyl]-1-[2-hydroxy-2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
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[1-(2-Aminoethyl)triazol-4-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide (CID 50960137) is 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide is CCC(CO)N(Cc1ccc(C)s1)C(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide?
The InChIKey is XPSQDYGBYYFDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-3-12(10-21)20(8-13-5-4-11(2)23-13)15(22)14-9-19(7-6-16)18-17-14/h4-5,9,12,21H,3,6-8,10,16H2,1-2H3.
What are the key properties of 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 50960137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).