N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide

C21H22ClN5O3 — CID 86902978

IUPACN-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2nnn(-c3ccc(OC(C)C)cc3)c2C)c(Cl)c1
InChIInChI=1S/C21H22ClN5O3/c1-12(2)30-17-8-6-16(7-9-17)27-13(3)20(25-26-27)21(29)24-19-10-5-15(11-18(19)22)23-14(4)28/h5-12H,1-4H3,(H,23,28)(H,24,29)
InChIKeyYIMHXZZJMJLMPG-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.23
Rot. Bonds6

About N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide

N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide (PubChem CID 86902978) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
PubChem CID86902978
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC NameN-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2nnn(-c3ccc(OC(C)C)cc3)c2C)c(Cl)c1
InChIInChI=1S/C21H22ClN5O3/c1-12(2)30-17-8-6-16(7-9-17)27-13(3)20(25-26-27)21(29)24-19-10-5-15(11-18(19)22)23-14(4)28/h5-12H,1-4H3,(H,23,28)(H,24,29)
InChIKeyYIMHXZZJMJLMPG-UHFFFAOYSA-N
XLogP4.23
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119421043
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 16654361
N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902884
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
1-[4-(difluoromethoxy)phenyl]-N-(3,5-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654326
1-[4-(difluoromethoxy)phenyl]-N-(3-hydroxyphenyl)-5-methyltriazole-4-carboxamide
CID 91885855
5-methyl-N-[2-(methylamino)propyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120831805
N-(5-acetamido-2-fluorophenyl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide
CID 86901240
N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902838
1-(4-chloro-3-methylphenyl)-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 43845137
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
N-(4-fluorophenyl)-5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 9151696

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
The IUPAC name of N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide (CID 86902978) is N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide is CC(=O)Nc1ccc(NC(=O)c2nnn(-c3ccc(OC(C)C)cc3)c2C)c(Cl)c1.
What is the InChIKey of N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
The InChIKey is YIMHXZZJMJLMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-12(2)30-17-8-6-16(7-9-17)27-13(3)20(25-26-27)21(29)24-19-10-5-15(11-18(19)22)23-14(4)28/h5-12H,1-4H3,(H,23,28)(H,24,29).
What are the key properties of N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 86902978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).