4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

C14H14ClF3N4O2 — CID 36579604

IUPAC4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C14H14ClF3N4O2/c1-8-7-9(15)4-5-10(8)24-6-2-3-11(23)19-13-20-12(21-22-13)14(16,17)18/h4-5,7H,2-3,6H2,1H3,(H2,19,20,21,22,23)
InChIKeyZDAIQMXPEZAESM-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.58
Rot. Bonds6

About 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (PubChem CID 36579604) has the molecular formula C14H14ClF3N4O2 and a molecular weight of 362.74 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
PubChem CID36579604
Molecular FormulaC14H14ClF3N4O2
Molecular Weight362.74 g/mol
Exact Mass362.08
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C14H14ClF3N4O2/c1-8-7-9(15)4-5-10(8)24-6-2-3-11(23)19-13-20-12(21-22-13)14(16,17)18/h4-5,7H,2-3,6H2,1H3,(H2,19,20,21,22,23)
InChIKeyZDAIQMXPEZAESM-UHFFFAOYSA-N
XLogP3.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.58
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

4-(4-chloro-2-methylphenoxy)-N-(5-fluoro-2-methylphenyl)butanamide
CID 18226308
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3567605
4-(4-chloro-2-methylphenoxy)-N-[(4-fluorophenyl)methylideneamino]butanamide
CID 4658763
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
N-(butan-2-ylideneamino)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4060154
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
2-(4-chloro-2-methylphenoxy)-N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 7614464
2-[(3,5,6-trichloro-2-pyridinyl)oxy]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 166940160

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (CID 36579604) is 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is Cc1cc(Cl)ccc1OCCCC(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The InChIKey is ZDAIQMXPEZAESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2/c1-8-7-9(15)4-5-10(8)24-6-2-3-11(23)19-13-20-12(21-22-13)14(16,17)18/h4-5,7H,2-3,6H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide has a molecular weight of 362.74 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 36579604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).