N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide

C12H14N4O2 — CID 586998

IUPACN-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1cccc(OCCNC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C12H14N4O2/c1-9-3-2-4-10(7-9)18-6-5-13-12(17)11-14-8-15-16-11/h2-4,7-8H,5-6H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyNRBQTYGTSXZAJI-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.92
Rot. Bonds5

About N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide

N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 586998) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID586998
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1cccc(OCCNC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C12H14N4O2/c1-9-3-2-4-10(7-9)18-6-5-13-12(17)11-14-8-15-16-11/h2-4,7-8H,5-6H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyNRBQTYGTSXZAJI-UHFFFAOYSA-N
XLogP0.92
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 586998) is N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide is Cc1cccc(OCCNC(=O)c2ncn[nH]2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is NRBQTYGTSXZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-3-2-4-10(7-9)18-6-5-13-12(17)11-14-8-15-16-11/h2-4,7-8H,5-6H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 586998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).