1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide

C20H21ClN4O2 — CID 127048077

IUPAC1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCOc1cccc(C)c1NC(=O)c1nnn(-c2cccc(Cl)c2C)c1C
InChIInChI=1S/C20H21ClN4O2/c1-5-27-17-11-6-8-12(2)18(17)22-20(26)19-14(4)25(24-23-19)16-10-7-9-15(21)13(16)3/h6-11H,5H2,1-4H3,(H,22,26)
InChIKeyQSPKIMUDKCPYHZ-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.50
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide

1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 127048077) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID127048077
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCOc1cccc(C)c1NC(=O)c1nnn(-c2cccc(Cl)c2C)c1C
InChIInChI=1S/C20H21ClN4O2/c1-5-27-17-11-6-8-12(2)18(17)22-20(26)19-14(4)25(24-23-19)16-10-7-9-15(21)13(16)3/h6-11H,5H2,1-4H3,(H,22,26)
InChIKeyQSPKIMUDKCPYHZ-UHFFFAOYSA-N
XLogP4.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide (CID 127048077) is 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide is CCOc1cccc(C)c1NC(=O)c1nnn(-c2cccc(Cl)c2C)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is QSPKIMUDKCPYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-5-27-17-11-6-8-12(2)18(17)22-20(26)19-14(4)25(24-23-19)16-10-7-9-15(21)13(16)3/h6-11H,5H2,1-4H3,(H,22,26).
What are the key properties of 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide?
1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 127048077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).