2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

C13H15ClN4O2 — CID 64517612

IUPAC2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCCCc1ncn[nH]1
InChIInChI=1S/C13H15ClN4O2/c14-10-3-5-11(6-4-10)20-8-13(19)15-7-1-2-12-16-9-17-18-12/h3-6,9H,1-2,7-8H2,(H,15,19)(H,16,17,18)
InChIKeyMFWXSDZVIQTCSW-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.59
Rot. Bonds7

About 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 64517612) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID64517612
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCCCc1ncn[nH]1
InChIInChI=1S/C13H15ClN4O2/c14-10-3-5-11(6-4-10)20-8-13(19)15-7-1-2-12-16-9-17-18-12/h3-6,9H,1-2,7-8H2,(H,15,19)(H,16,17,18)
InChIKeyMFWXSDZVIQTCSW-UHFFFAOYSA-N
XLogP1.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.59
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

3-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548082
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
N-(4-chlorobutyl)-2-(4-chlorophenoxy)acetamide
CID 106845414
2-(2-methoxyphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547664
2-(3,4-dimethylphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64548351
2-(4-chlorophenoxy)-N-(5-iodopentyl)acetamide
CID 107322523
2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64518766
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide
CID 64547110
2-phenoxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 55021450
2-(4-chlorophenoxy)-N-(3-cyanopropyl)acetamide
CID 62668489
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 64517612) is 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is O=C(COc1ccc(Cl)cc1)NCCCc1ncn[nH]1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is MFWXSDZVIQTCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-10-3-5-11(6-4-10)20-8-13(19)15-7-1-2-12-16-9-17-18-12/h3-6,9H,1-2,7-8H2,(H,15,19)(H,16,17,18).
What are the key properties of 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 294.74 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 64517612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).