2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide

C13H17N5O2 — CID 82202016

IUPAC2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)n2nncc2CN)cc1
InChIInChI=1S/C13H17N5O2/c1-9(18-11(7-14)8-15-17-18)13(19)16-10-3-5-12(20-2)6-4-10/h3-6,8-9H,7,14H2,1-2H3,(H,16,19)
InChIKeyLBZIYHXYQGPAPJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.95
Rot. Bonds5

About 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide

2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 82202016) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID82202016
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)n2nncc2CN)cc1
InChIInChI=1S/C13H17N5O2/c1-9(18-11(7-14)8-15-17-18)13(19)16-10-3-5-12(20-2)6-4-10/h3-6,8-9H,7,14H2,1-2H3,(H,16,19)
InChIKeyLBZIYHXYQGPAPJ-UHFFFAOYSA-N
XLogP0.95
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 82194766
2-(4-cyano-5-methyltriazol-1-yl)-N-(4-methoxyphenyl)propanamide
CID 82202011
3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 82194760
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
(2R)-2-hydroxy-N-(4-methoxyphenyl)butanamide
CID 139626636
2-(4-methoxyphenoxy)-N-[4-(5-methyltriazol-1-yl)phenyl]butanamide
CID 17034278
4-[2-(4-methoxyphenoxy)propanoylamino]benzamide
CID 2952411
2-[4-(aminomethyl)-5-methyltriazol-1-yl]-N-(4-chlorophenyl)propanamide
CID 82202007
ethyl 1-(1-anilino-1-oxopropan-2-yl)tetrazole-5-carboxylate
CID 79309339
2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925540
ethyl 2-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 9445287

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide (CID 82202016) is 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)n2nncc2CN)cc1.
What is the InChIKey of 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is LBZIYHXYQGPAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9(18-11(7-14)8-15-17-18)13(19)16-10-3-5-12(20-2)6-4-10/h3-6,8-9H,7,14H2,1-2H3,(H,16,19).
What are the key properties of 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide?
2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 275.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)triazol-1-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 82202016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).