2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide

C12H13ClN4O2 — CID 703736

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2ncn[nH]2)cc(C)c1Cl
InChIInChI=1S/C12H13ClN4O2/c1-7-3-9(4-8(2)11(7)13)19-5-10(18)16-12-14-6-15-17-12/h3-4,6H,5H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyJTVHVHKMSRVLFZ-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.09
Rot. Bonds4

About 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 703736) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID703736
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCc1cc(OCC(=O)Nc2ncn[nH]2)cc(C)c1Cl
InChIInChI=1S/C12H13ClN4O2/c1-7-3-9(4-8(2)11(7)13)19-5-10(18)16-12-14-6-15-17-12/h3-4,6H,5H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyJTVHVHKMSRVLFZ-UHFFFAOYSA-N
XLogP2.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 704205
Acetamide, 2-(2,4-dichlorophenoxy)-N-(s-triazol-3-yl)-
CID 99363
2-(4-chloro-2-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 720861
2-(2,6-dimethylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 650512
2-(4-ethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 698942
2-(2-Tert-butylphenoxy)-N-(4H-1,2,4-triazol-3-YL)acetamide
CID 719144
2-(2,3-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 674929
2-(4-chloro-3-methylphenoxy)-N-(1-propyltetrazol-5-yl)acetamide
CID 851478
2-(3-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)propanamide
CID 6471361
2-(2-chlorophenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 698936
N-((1H-1,2,4-triazol-3-yl)methyl)-2-(4-chloro-3-methylphenoxy)acetamide
CID 53319488
2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 698947

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 703736) is 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide is Cc1cc(OCC(=O)Nc2ncn[nH]2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is JTVHVHKMSRVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-3-9(4-8(2)11(7)13)19-5-10(18)16-12-14-6-15-17-12/h3-4,6H,5H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 280.72 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 703736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).