1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide

C20H24ClN5OS — CID 55911178

IUPAC1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide
SMILESCCN(CC)C(CNC(=O)c1nnn(-c2cccc(Cl)c2)c1C)c1ccsc1
InChIInChI=1S/C20H24ClN5OS/c1-4-25(5-2)18(15-9-10-28-13-15)12-22-20(27)19-14(3)26(24-23-19)17-8-6-7-16(21)11-17/h6-11,13,18H,4-5,12H2,1-3H3,(H,22,27)
InChIKeyWFOODKDGXIOLFM-UHFFFAOYSA-N
MW417.97 g/mol
LogP4.10
Rot. Bonds8

About 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide

1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide (PubChem CID 55911178) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide
PubChem CID55911178
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC Name1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide
SMILESCCN(CC)C(CNC(=O)c1nnn(-c2cccc(Cl)c2)c1C)c1ccsc1
InChIInChI=1S/C20H24ClN5OS/c1-4-25(5-2)18(15-9-10-28-13-15)12-22-20(27)19-14(3)26(24-23-19)17-8-6-7-16(21)11-17/h6-11,13,18H,4-5,12H2,1-3H3,(H,22,27)
InChIKeyWFOODKDGXIOLFM-UHFFFAOYSA-N
XLogP4.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide (CID 55911178) is 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide is CCN(CC)C(CNC(=O)c1nnn(-c2cccc(Cl)c2)c1C)c1ccsc1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is WFOODKDGXIOLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5OS/c1-4-25(5-2)18(15-9-10-28-13-15)12-22-20(27)19-14(3)26(24-23-19)17-8-6-7-16(21)11-17/h6-11,13,18H,4-5,12H2,1-3H3,(H,22,27).
What are the key properties of 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide?
1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 417.97 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55911178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).