N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide

C23H26N6O — CID 55873860

IUPACN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)c2C)cc1
InChIInChI=1S/C23H26N6O/c1-17-5-11-21(12-6-17)29-18(2)22(25-26-29)23(30)28(14-13-27(3)4)16-20-9-7-19(15-24)8-10-20/h5-12H,13-14,16H2,1-4H3
InChIKeyRQBGWFOMKCGVJC-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.96
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide

N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 55873860) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID55873860
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)c2C)cc1
InChIInChI=1S/C23H26N6O/c1-17-5-11-21(12-6-17)29-18(2)22(25-26-29)23(30)28(14-13-27(3)4)16-20-9-7-19(15-24)8-10-20/h5-12H,13-14,16H2,1-4H3
InChIKeyRQBGWFOMKCGVJC-UHFFFAOYSA-N
XLogP2.96
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112821210
5-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 56564376
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-iodobenzamide
CID 55717328
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 167942565
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55779819
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 60574064
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55779717
3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 55717517
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate
CID 60573978
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-7-carboxamide
CID 60573923
N-[(2-methoxyphenyl)methyl]-N,5-dimethyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874297

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (CID 55873860) is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)c2C)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is RQBGWFOMKCGVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-17-5-11-21(12-6-17)29-18(2)22(25-26-29)23(30)28(14-13-27(3)4)16-20-9-7-19(15-24)8-10-20/h5-12H,13-14,16H2,1-4H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 55873860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).