N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide

C12H13ClN4O2 — CID 166293497

IUPACN-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide
SMILESCc1cc(Cl)ccc1OCCNC(=O)c1cn[nH]n1
InChIInChI=1S/C12H13ClN4O2/c1-8-6-9(13)2-3-11(8)19-5-4-14-12(18)10-7-15-17-16-10/h2-3,6-7H,4-5H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyQWYPSBBMKCDAGR-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.58
Rot. Bonds5

About N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide

N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide (PubChem CID 166293497) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide
PubChem CID166293497
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC NameN-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide
SMILESCc1cc(Cl)ccc1OCCNC(=O)c1cn[nH]n1
InChIInChI=1S/C12H13ClN4O2/c1-8-6-9(13)2-3-11(8)19-5-4-14-12(18)10-7-15-17-16-10/h2-3,6-7H,4-5H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyQWYPSBBMKCDAGR-UHFFFAOYSA-N
XLogP1.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.58
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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Related Compounds

5-bromo-N-[2-(4-chloro-2-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 2277112
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2,6-dimethoxybenzamide
CID 113102587
3,6-dichloro-N-[3-(4-chloro-2-methylphenoxy)propyl]pyridine-2-carboxamide
CID 60578580
2-(4-chloro-2-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 2276597
2-(4-bromophenyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]acetamide
CID 113102620
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-methoxybenzamide
CID 113102585
4-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 8531985
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 113102607
N-(3-chloro-4-methylphenyl)-2H-triazole-4-carboxamide
CID 110475458
N-(3,4-dimethylphenyl)-2H-triazole-4-carboxamide
CID 47334767
2-(4-chloro-2-methylphenoxy)-N-(2-phenoxyethyl)acetamide
CID 26903383
2-(4-chloro-2-methylphenoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]acetamide
CID 19174022

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide (CID 166293497) is N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide is Cc1cc(Cl)ccc1OCCNC(=O)c1cn[nH]n1.
What is the InChIKey of N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide?
The InChIKey is QWYPSBBMKCDAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-8-6-9(13)2-3-11(8)19-5-4-14-12(18)10-7-15-17-16-10/h2-3,6-7H,4-5H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide?
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide has a molecular weight of 280.72 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-methylphenoxy)ethyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 166293497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).