2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide

C20H21ClN4O3 — CID 127052131

IUPAC2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCOCCOc1nc(-c2cccc(C)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIInChI=1S/C20H21ClN4O3/c1-14-4-3-5-15(12-14)19-23-20(28-11-10-27-2)24-25(19)17-8-6-16(7-9-17)22-18(26)13-21/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)
InChIKeyLDCGPQGTMWTYDD-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.45
Rot. Bonds8

About 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide

2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide (PubChem CID 127052131) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide
PubChem CID127052131
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide
SMILESCOCCOc1nc(-c2cccc(C)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIInChI=1S/C20H21ClN4O3/c1-14-4-3-5-15(12-14)19-23-20(28-11-10-27-2)24-25(19)17-8-6-16(7-9-17)22-18(26)13-21/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)
InChIKeyLDCGPQGTMWTYDD-UHFFFAOYSA-N
XLogP3.45
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616
3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4305072
3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3403706
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide
CID 146249428
N-[4-[3-ethoxy-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 42809966
N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 5012051
3-[hydroxy(oxido)amino]-N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 163815701
N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
CID 42809971
N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 46134177
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
N-[3-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 42809962
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide (CID 127052131) is 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide is COCCOc1nc(-c2cccc(C)c2)n(-c2ccc(NC(=O)CCl)cc2)n1.
What is the InChIKey of 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide?
The InChIKey is LDCGPQGTMWTYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-14-4-3-5-15(12-14)19-23-20(28-11-10-27-2)24-25(19)17-8-6-16(7-9-17)22-18(26)13-21/h3-9,12H,10-11,13H2,1-2H3,(H,22,26).
What are the key properties of 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide?
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide has a molecular weight of 400.87 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 127052131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).