N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide

C13H13Cl3N4O2 — CID 70619766

IUPACN-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide
SMILESCC(=O)NC(Cl)C(Cl)(Cl)C(Oc1ccccc1)n1cncn1
InChIInChI=1S/C13H13Cl3N4O2/c1-9(21)19-11(14)13(15,16)12(20-8-17-7-18-20)22-10-5-3-2-4-6-10/h2-8,11-12H,1H3,(H,19,21)
InChIKeyKMFABOWTIZBJEZ-UHFFFAOYSA-N
MW363.63 g/mol
LogP2.73
Rot. Bonds6

About N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide

N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide (PubChem CID 70619766) has the molecular formula C13H13Cl3N4O2 and a molecular weight of 363.63 g/mol. Its IUPAC name is N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide
PubChem CID70619766
Molecular FormulaC13H13Cl3N4O2
Molecular Weight363.63 g/mol
Exact Mass362.01
IUPAC NameN-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide
SMILESCC(=O)NC(Cl)C(Cl)(Cl)C(Oc1ccccc1)n1cncn1
InChIInChI=1S/C13H13Cl3N4O2/c1-9(21)19-11(14)13(15,16)12(20-8-17-7-18-20)22-10-5-3-2-4-6-10/h2-8,11-12H,1H3,(H,19,21)
InChIKeyKMFABOWTIZBJEZ-UHFFFAOYSA-N
XLogP2.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl] N-tert-butylcarbamate
CID 21455355
2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid
CID 150740809
2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol
CID 70544573
3-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-4,4-dimethylpent-1-yn-3-ol
CID 13116852
3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one
CID 163491531
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 70595886
(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94810471
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide
CID 57153786
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
2-methyl-N-[2,2,3-trichloro-1-(1,2,4-triazol-1-yl)propyl]prop-2-enamide
CID 157367954
1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid
CID 20538652

Frequently Asked Questions

What is the IUPAC name of N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide?
The IUPAC name of N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide (CID 70619766) is N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide.
What is the SMILES notation for N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide?
The canonical SMILES for N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide is CC(=O)NC(Cl)C(Cl)(Cl)C(Oc1ccccc1)n1cncn1.
What is the InChIKey of N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide?
The InChIKey is KMFABOWTIZBJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N4O2/c1-9(21)19-11(14)13(15,16)12(20-8-17-7-18-20)22-10-5-3-2-4-6-10/h2-8,11-12H,1H3,(H,19,21).
What are the key properties of N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide?
N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide has a molecular weight of 363.63 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2,2-trichloro-3-phenoxy-3-(1,2,4-triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 70619766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).