N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide

C20H21ClN4O3 — CID 55609744

IUPACN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cccc(Cl)c2-n2cncn2)cc1OCC
InChIInChI=1S/C20H21ClN4O3/c1-3-10-28-17-9-8-14(11-18(17)27-4-2)20(26)24-16-7-5-6-15(21)19(16)25-13-22-12-23-25/h5-9,11-13H,3-4,10H2,1-2H3,(H,24,26)
InChIKeyDWFGYQQQQCACKB-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.36
Rot. Bonds8

About N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide (PubChem CID 55609744) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide
PubChem CID55609744
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2cccc(Cl)c2-n2cncn2)cc1OCC
InChIInChI=1S/C20H21ClN4O3/c1-3-10-28-17-9-8-14(11-18(17)27-4-2)20(26)24-16-7-5-6-15(21)19(16)25-13-22-12-23-25/h5-9,11-13H,3-4,10H2,1-2H3,(H,24,26)
InChIKeyDWFGYQQQQCACKB-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 55609681
3,4-diethoxy-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 52660649
3-ethoxy-N-[2-(propan-2-ylcarbamoyl)phenyl]-4-propoxybenzamide
CID 34556582
N-(3-acetamidophenyl)-3-ethoxy-4-propoxybenzamide
CID 26103323
3-chloro-N-(3-chloro-2-methylphenyl)-4-ethoxybenzamide
CID 886779
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
2-(2-aminoethoxy)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 79473828
4-butoxy-3-ethoxy-N-(2-ethylphenyl)benzamide
CID 8839335
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-propoxybenzamide
CID 17177021
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 29316134
3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55795864
3-amino-N-(2-chloro-3-pyridinyl)-4-propoxybenzamide
CID 110499911

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide?
The IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide (CID 55609744) is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2cccc(Cl)c2-n2cncn2)cc1OCC.
What is the InChIKey of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide?
The InChIKey is DWFGYQQQQCACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-3-10-28-17-9-8-14(11-18(17)27-4-2)20(26)24-16-7-5-6-15(21)19(16)25-13-22-12-23-25/h5-9,11-13H,3-4,10H2,1-2H3,(H,24,26).
What are the key properties of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide?
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide has a molecular weight of 400.87 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 55609744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).