2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C13H17N5O — CID 81322774

IUPAC2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)Cc1ccccc1CN
InChIInChI=1S/C13H17N5O/c1-18(8-12-15-9-16-17-12)13(19)6-10-4-2-3-5-11(10)7-14/h2-5,9H,6-8,14H2,1H3,(H,15,16,17)
InChIKeyDBTVMFGYOWBCFJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.46
Rot. Bonds5

About 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 81322774) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID81322774
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)Cc1ccccc1CN
InChIInChI=1S/C13H17N5O/c1-18(8-12-15-9-16-17-12)13(19)6-10-4-2-3-5-11(10)7-14/h2-5,9H,6-8,14H2,1H3,(H,15,16,17)
InChIKeyDBTVMFGYOWBCFJ-UHFFFAOYSA-N
XLogP0.46
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxyphenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64510727
N-methyl-2-(4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64510523
4-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64519801
3-(2-methoxyphenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64512422
2-[2-(aminomethyl)phenyl]-N-benzyl-N-methylacetamide
CID 81317589
4-amino-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 81080305
2-anilino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64517287
N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64510292
4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 103155987
2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512642
3-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)naphthalene-2-carboxamide
CID 64518259
2-iodo-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511840

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 81322774) is 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is CN(Cc1ncn[nH]1)C(=O)Cc1ccccc1CN.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is DBTVMFGYOWBCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-18(8-12-15-9-16-17-12)13(19)6-10-4-2-3-5-11(10)7-14/h2-5,9H,6-8,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 259.31 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 81322774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).