2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

C13H17N5O — CID 64518360

IUPAC2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESCc1cccc(C(=O)NCCCc2ncn[nH]2)c1N
InChIInChI=1S/C13H17N5O/c1-9-4-2-5-10(12(9)14)13(19)15-7-3-6-11-16-8-17-18-11/h2,4-5,8H,3,6-7,14H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyNUVZOEKNMJRNCW-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.06
Rot. Bonds5

About 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide

2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (PubChem CID 64518360) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
PubChem CID64518360
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESCc1cccc(C(=O)NCCCc2ncn[nH]2)c1N
InChIInChI=1S/C13H17N5O/c1-9-4-2-5-10(12(9)14)13(19)15-7-3-6-11-16-8-17-18-11/h2,4-5,8H,3,6-7,14H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyNUVZOEKNMJRNCW-UHFFFAOYSA-N
XLogP1.06
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518359
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
2,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103769288
2-(2,6-dimethylphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547070
2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115694355
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-carboxamide
CID 64518007
2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518550
4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3-thiazole-5-carboxamide
CID 64546330
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
CID 64519526
6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
CID 64546919

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The IUPAC name of 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (CID 64518360) is 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.
What is the SMILES notation for 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The canonical SMILES for 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is Cc1cccc(C(=O)NCCCc2ncn[nH]2)c1N.
What is the InChIKey of 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The InChIKey is NUVZOEKNMJRNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-4-2-5-10(12(9)14)13(19)15-7-3-6-11-16-8-17-18-11/h2,4-5,8H,3,6-7,14H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide has a molecular weight of 259.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is sourced from PubChem (CID 64518360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).