N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide

C22H25ClN4O — CID 126754057

IUPACN-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide
SMILESCC(C)c1nncn1-c1c(C(=O)NC(C)(C)C)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O/c1-14(2)20-26-24-13-27(20)19-17(15-9-11-16(23)12-10-15)7-6-8-18(19)21(28)25-22(3,4)5/h6-14H,1-5H3,(H,25,28)
InChIKeyHDFFPHHRCPVNOP-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.24
Rot. Bonds4

About N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide

N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide (PubChem CID 126754057) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide
PubChem CID126754057
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC NameN-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide
SMILESCC(C)c1nncn1-c1c(C(=O)NC(C)(C)C)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O/c1-14(2)20-26-24-13-27(20)19-17(15-9-11-16(23)12-10-15)7-6-8-18(19)21(28)25-22(3,4)5/h6-14H,1-5H3,(H,25,28)
InChIKeyHDFFPHHRCPVNOP-UHFFFAOYSA-N
XLogP5.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-(4-chlorophenyl)-5-(2-propan-2-yl-3-pyridinyl)benzamide
CID 126572774
N-tert-butyl-2-(4-methylphenyl)benzamide
CID 19036093
N-tert-butyl-4-(2-chlorophenyl)benzamide
CID 174761661
4-N-tert-butyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 51093781
2-(4-acetylphenyl)-N-tert-butylbenzamide
CID 122230530
N-tert-butyl-2,3-dichlorobenzamide
CID 60643074
2,3-difluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62659999
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
N-tert-butyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1-methylimidazole-2-carboxamide
CID 10274740
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554
N-tert-butyl-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
CID 54581094

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide (CID 126754057) is N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide is CC(C)c1nncn1-c1c(C(=O)NC(C)(C)C)cccc1-c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
The InChIKey is HDFFPHHRCPVNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-14(2)20-26-24-13-27(20)19-17(15-9-11-16(23)12-10-15)7-6-8-18(19)21(28)25-22(3,4)5/h6-14H,1-5H3,(H,25,28).
What are the key properties of N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide?
N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 396.92 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-chlorophenyl)-2-(3-propan-2-yl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 126754057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).