N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide

C15H15ClN8O2 — CID 126771462

IUPACN-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
SMILESCN(C)C(=O)Cn1cc(C(=O)Nc2n[nH]c(-c3ccccc3Cl)n2)nn1
InChIInChI=1S/C15H15ClN8O2/c1-23(2)12(25)8-24-7-11(19-22-24)14(26)18-15-17-13(20-21-15)9-5-3-4-6-10(9)16/h3-7H,8H2,1-2H3,(H2,17,18,20,21,26)
InChIKeyULCVJUIEPZVVDU-UHFFFAOYSA-N
MW374.79 g/mol
LogP1.06
Rot. Bonds5

About N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide

N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 126771462) has the molecular formula C15H15ClN8O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID126771462
Molecular FormulaC15H15ClN8O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC NameN-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
SMILESCN(C)C(=O)Cn1cc(C(=O)Nc2n[nH]c(-c3ccccc3Cl)n2)nn1
InChIInChI=1S/C15H15ClN8O2/c1-23(2)12(25)8-24-7-11(19-22-24)14(26)18-15-17-13(20-21-15)9-5-3-4-6-10(9)16/h3-7H,8H2,1-2H3,(H2,17,18,20,21,26)
InChIKeyULCVJUIEPZVVDU-UHFFFAOYSA-N
XLogP1.06
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide (CID 126771462) is N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide is CN(C)C(=O)Cn1cc(C(=O)Nc2n[nH]c(-c3ccccc3Cl)n2)nn1.
What is the InChIKey of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is ULCVJUIEPZVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN8O2/c1-23(2)12(25)8-24-7-11(19-22-24)14(26)18-15-17-13(20-21-15)9-5-3-4-6-10(9)16/h3-7H,8H2,1-2H3,(H2,17,18,20,21,26).
What are the key properties of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 374.79 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 126771462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).