1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide

C16H23N5O2 — CID 70734120

IUPAC1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide
SMILESCCC(C)Oc1ccc(CNC(=O)c2cn(CCN)nn2)cc1
InChIInChI=1S/C16H23N5O2/c1-3-12(2)23-14-6-4-13(5-7-14)10-18-16(22)15-11-21(9-8-17)20-19-15/h4-7,11-12H,3,8-10,17H2,1-2H3,(H,18,22)
InChIKeyWEUMKPAIRPDEKB-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.34
Rot. Bonds8

About 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 70734120) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide
PubChem CID70734120
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide
SMILESCCC(C)Oc1ccc(CNC(=O)c2cn(CCN)nn2)cc1
InChIInChI=1S/C16H23N5O2/c1-3-12(2)23-14-6-4-13(5-7-14)10-18-16(22)15-11-21(9-8-17)20-19-15/h4-7,11-12H,3,8-10,17H2,1-2H3,(H,18,22)
InChIKeyWEUMKPAIRPDEKB-UHFFFAOYSA-N
XLogP1.34
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide (CID 70734120) is 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide is CCC(C)Oc1ccc(CNC(=O)c2cn(CCN)nn2)cc1.
What is the InChIKey of 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is WEUMKPAIRPDEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-3-12(2)23-14-6-4-13(5-7-14)10-18-16(22)15-11-21(9-8-17)20-19-15/h4-7,11-12H,3,8-10,17H2,1-2H3,(H,18,22).
What are the key properties of 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[(4-butan-2-yloxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 70734120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).