N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide

C19H21N5O — CID 50929273

IUPACN-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide
SMILESCc1ccc(Nc2n[nH]nc2C(=O)N(C)Cc2ccccc2)cc1C
InChIInChI=1S/C19H21N5O/c1-13-9-10-16(11-14(13)2)20-18-17(21-23-22-18)19(25)24(3)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H2,20,21,22,23)
InChIKeyLQUDWKXTEQSYND-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.44
Rot. Bonds5

About N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide

N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide (PubChem CID 50929273) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide
PubChem CID50929273
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC NameN-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide
SMILESCc1ccc(Nc2n[nH]nc2C(=O)N(C)Cc2ccccc2)cc1C
InChIInChI=1S/C19H21N5O/c1-13-9-10-16(11-14(13)2)20-18-17(21-23-22-18)19(25)24(3)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H2,20,21,22,23)
InChIKeyLQUDWKXTEQSYND-UHFFFAOYSA-N
XLogP3.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide?
The IUPAC name of N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide (CID 50929273) is N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide is Cc1ccc(Nc2n[nH]nc2C(=O)N(C)Cc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide?
The InChIKey is LQUDWKXTEQSYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-9-10-16(11-14(13)2)20-18-17(21-23-22-18)19(25)24(3)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H2,20,21,22,23).
What are the key properties of N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide?
N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3,4-dimethylanilino)-N-methyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 50929273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).