1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide

C21H31ClN6O — CID 86877251

IUPAC1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCN1CCCC1CN(CCN(C)C)C(=O)c1nc(C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H31ClN6O/c1-5-26-12-8-9-17(26)15-27(14-13-25(3)4)21(29)20-23-16(2)28(24-20)19-11-7-6-10-18(19)22/h6-7,10-11,17H,5,8-9,12-15H2,1-4H3
InChIKeyQYSOHVCHNCRGSC-UHFFFAOYSA-N
MW418.97 g/mol
LogP2.72
Rot. Bonds8

About 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 86877251) has the molecular formula C21H31ClN6O and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID86877251
Molecular FormulaC21H31ClN6O
Molecular Weight418.97 g/mol
Exact Mass418.22
IUPAC Name1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCN1CCCC1CN(CCN(C)C)C(=O)c1nc(C)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H31ClN6O/c1-5-26-12-8-9-17(26)15-27(14-13-25(3)4)21(29)20-23-16(2)28(24-20)19-11-7-6-10-18(19)22/h6-7,10-11,17H,5,8-9,12-15H2,1-4H3
InChIKeyQYSOHVCHNCRGSC-UHFFFAOYSA-N
XLogP2.72
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 86877251) is 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide is CCN1CCCC1CN(CCN(C)C)C(=O)c1nc(C)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is QYSOHVCHNCRGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O/c1-5-26-12-8-9-17(26)15-27(14-13-25(3)4)21(29)20-23-16(2)28(24-20)19-11-7-6-10-18(19)22/h6-7,10-11,17H,5,8-9,12-15H2,1-4H3.
What are the key properties of 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 418.97 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86877251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).