N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C21H22ClN5O2 — CID 78890975

IUPACN-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5O2/c1-13-23-18(26-27(13)17-10-8-15(22)9-11-17)20(29)24-16-7-5-6-14(12-16)19(28)25-21(2,3)4/h5-12H,1-4H3,(H,24,29)(H,25,28)
InChIKeyXTOAUHNOGUNQFN-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.01
Rot. Bonds4

About N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 78890975) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID78890975
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5O2/c1-13-23-18(26-27(13)17-10-8-15(22)9-11-17)20(29)24-16-7-5-6-14(12-16)19(28)25-21(2,3)4/h5-12H,1-4H3,(H,24,29)(H,25,28)
InChIKeyXTOAUHNOGUNQFN-UHFFFAOYSA-N
XLogP4.01
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78875854
1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78885968
N-tert-butyl-3-[(4-chlorobenzoyl)amino]benzamide
CID 879535
N-tert-butyl-3-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzamide
CID 54844566
N-(3-acetamido-2-methylphenyl)-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 86922095
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
1-(4-chlorophenyl)-N-(2-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 15944333
1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide
CID 78901983
1-(4-chlorophenyl)-N-[4-(cyclopropylcarbamoyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 24587148
N-tert-butyl-3-[[2-(2,5-dichloroanilino)acetyl]amino]benzamide
CID 54819787
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 31859234
1-(4-chlorophenyl)-N-[4-(dipropylcarbamoyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78891410

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 78890975) is N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is XTOAUHNOGUNQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-13-23-18(26-27(13)17-10-8-15(22)9-11-17)20(29)24-16-7-5-6-14(12-16)19(28)25-21(2,3)4/h5-12H,1-4H3,(H,24,29)(H,25,28).
What are the key properties of N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78890975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).