N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide

C13H15ClN4O2 — CID 62399790

IUPACN-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CO)nn1)NCCc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O2/c14-11-3-1-2-10(6-11)4-5-15-13(20)8-18-7-12(9-19)16-17-18/h1-3,6-7,19H,4-5,8-9H2,(H,15,20)
InChIKeyLTDBTCGTESXINR-UHFFFAOYSA-N
MW294.74 g/mol
LogP0.78
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide

N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide (PubChem CID 62399790) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
PubChem CID62399790
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CO)nn1)NCCc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O2/c14-11-3-1-2-10(6-11)4-5-15-13(20)8-18-7-12(9-19)16-17-18/h1-3,6-7,19H,4-5,8-9H2,(H,15,20)
InChIKeyLTDBTCGTESXINR-UHFFFAOYSA-N
XLogP0.78
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 62400746
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290374
N-[2-(3-chlorophenyl)ethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 17478597
2-(4-acetamidotriazol-1-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 112528375
2-(3-chlorophenyl)ethylurea
CID 127513466
2-[4-[(3-fluorophenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)acetamide
CID 100831239
2-(4-acetamidotriazol-1-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 112529522
N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917136
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
2-[4-[(3-chlorophenyl)methyl]triazol-1-yl]-N-piperidin-4-ylacetamide
CID 167753873
N-[2-(3-chlorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethylamino]acetamide
CID 109002830

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide (CID 62399790) is N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide is O=C(Cn1cc(CO)nn1)NCCc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide?
The InChIKey is LTDBTCGTESXINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-11-3-1-2-10(6-11)4-5-15-13(20)8-18-7-12(9-19)16-17-18/h1-3,6-7,19H,4-5,8-9H2,(H,15,20).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide?
N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide has a molecular weight of 294.74 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 62399790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).