2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide

C12H15N5O2 — CID 61116091

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(O)c1)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H15N5O2/c1-16(6-9-3-2-4-10(18)5-9)11(19)7-17-8-14-12(13)15-17/h2-5,8,18H,6-7H2,1H3,(H2,13,15)
InChIKeyAUYQWMWFORFWTD-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.22
Rot. Bonds4

About 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide (PubChem CID 61116091) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
PubChem CID61116091
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(O)c1)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H15N5O2/c1-16(6-9-3-2-4-10(18)5-9)11(19)7-17-8-14-12(13)15-17/h2-5,8,18H,6-7H2,1H3,(H2,13,15)
InChIKeyAUYQWMWFORFWTD-UHFFFAOYSA-N
XLogP0.22
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide (CID 61116091) is 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide is CN(Cc1cccc(O)c1)C(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide?
The InChIKey is AUYQWMWFORFWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-16(6-9-3-2-4-10(18)5-9)11(19)7-17-8-14-12(13)15-17/h2-5,8,18H,6-7H2,1H3,(H2,13,15).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide has a molecular weight of 261.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 61116091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).