N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide

C13H16N4O2 — CID 112733409

IUPACN-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide
SMILESCN(CCCOc1ccccc1)C(=O)c1cn[nH]n1
InChIInChI=1S/C13H16N4O2/c1-17(13(18)12-10-14-16-15-12)8-5-9-19-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,15,16)
InChIKeyNHIBSUKSPKTAHO-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.35
Rot. Bonds6

About N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide

N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide (PubChem CID 112733409) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide
PubChem CID112733409
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide
SMILESCN(CCCOc1ccccc1)C(=O)c1cn[nH]n1
InChIInChI=1S/C13H16N4O2/c1-17(13(18)12-10-14-16-15-12)8-5-9-19-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,15,16)
InChIKeyNHIBSUKSPKTAHO-UHFFFAOYSA-N
XLogP1.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2H-triazole-4-carboxamide
CID 47335197
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2H-triazole-4-carboxamide
CID 112732793
5-cyclopropyl-N-methyl-N-(3-phenoxypropyl)-1H-pyrazole-3-carboxamide
CID 38579323
6-bromo-N-methyl-N-(3-phenoxypropyl)pyridine-2-carboxamide
CID 103875146
N-(2-methoxyethyl)-N-methyl-2H-triazole-4-carboxamide
CID 112733912
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
3-amino-N-methyl-N-(3-phenoxypropyl)-1H-pyrazole-5-carboxamide
CID 64524057
2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547013
N-methyl-N-phenyl-2H-triazole-4-carboxamide
CID 78968210
N-methyl-N-(2-methylsulfanylethyl)-2H-triazole-4-carboxamide
CID 112698098
N-methyl-2-[(2-methylpropan-2-yl)oxy]-N-(3-phenoxypropyl)acetamide
CID 115949786
2-bromo-N-methyl-N-(3-phenoxypropyl)butanamide
CID 55125595

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide (CID 112733409) is N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide is CN(CCCOc1ccccc1)C(=O)c1cn[nH]n1.
What is the InChIKey of N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide?
The InChIKey is NHIBSUKSPKTAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17(13(18)12-10-14-16-15-12)8-5-9-19-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,15,16).
What are the key properties of N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide?
N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 112733409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).