5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide

C19H20ClN5O3 — CID 50929154

IUPAC5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide
SMILESCCOc1cc(CNC(=O)c2n[nH]nc2Nc2cccc(Cl)c2)ccc1OC
InChIInChI=1S/C19H20ClN5O3/c1-3-28-16-9-12(7-8-15(16)27-2)11-21-19(26)17-18(24-25-23-17)22-14-6-4-5-13(20)10-14/h4-10H,3,11H2,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyAXOOUVHDNVABMI-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.54
Rot. Bonds8

About 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide

5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide (PubChem CID 50929154) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide
PubChem CID50929154
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide
SMILESCCOc1cc(CNC(=O)c2n[nH]nc2Nc2cccc(Cl)c2)ccc1OC
InChIInChI=1S/C19H20ClN5O3/c1-3-28-16-9-12(7-8-15(16)27-2)11-21-19(26)17-18(24-25-23-17)22-14-6-4-5-13(20)10-14/h4-10H,3,11H2,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyAXOOUVHDNVABMI-UHFFFAOYSA-N
XLogP3.54
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-5-(4-ethylanilino)-2H-triazole-4-carboxamide
CID 50928973
N-[(3-chlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 51158727
2-(3-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109309906
5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide
CID 50929138
3-(3-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028172
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 46921220
2-(3-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367883
2-(3-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2707667
N'-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanediamide
CID 108949928
1-[2-(3-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970763
1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858312
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide (CID 50929154) is 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide is CCOc1cc(CNC(=O)c2n[nH]nc2Nc2cccc(Cl)c2)ccc1OC.
What is the InChIKey of 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide?
The InChIKey is AXOOUVHDNVABMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-3-28-16-9-12(7-8-15(16)27-2)11-21-19(26)17-18(24-25-23-17)22-14-6-4-5-13(20)10-14/h4-10H,3,11H2,1-2H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide?
5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide has a molecular weight of 401.85 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 50929154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).