2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide

C16H20Cl2N4O — CID 47084541

IUPAC2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide
SMILESCc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C16H20Cl2N4O/c1-9(2)10(3)19-15(23)8-22-16(20-11(4)21-22)12-5-6-13(17)14(18)7-12/h5-7,9-10H,8H2,1-4H3,(H,19,23)
InChIKeyQQTPAJCDFRHJHX-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.72
Rot. Bonds5

About 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide

2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 47084541) has the molecular formula C16H20Cl2N4O and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide
PubChem CID47084541
Molecular FormulaC16H20Cl2N4O
Molecular Weight355.27 g/mol
Exact Mass354.10
IUPAC Name2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide
SMILESCc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(=O)NC(C)C(C)C)n1
InChIInChI=1S/C16H20Cl2N4O/c1-9(2)10(3)19-15(23)8-22-16(20-11(4)21-22)12-5-6-13(17)14(18)7-12/h5-7,9-10H,8H2,1-4H3,(H,19,23)
InChIKeyQQTPAJCDFRHJHX-UHFFFAOYSA-N
XLogP3.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 138911347
CID 138911347
2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370518
1-[(2,3-Dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 51084736
N-[(3,4-dichlorophenyl)methyl]-N-propan-2-yl-2-(1,2,4-triazol-1-yl)acetamide
CID 51088394
2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 53542611
N-(1-cyclopropylethyl)-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 53546777
N-(1-cyclopropylethyl)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]acetamide
CID 53546797
N-cyclopentyl-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 53546798
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide
CID 53547336
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-(2-methylpropyl)acetamide
CID 53548059
N-(2-methylbutan-2-yl)-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 53548166
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-pentan-3-ylacetamide
CID 53548167

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide (CID 47084541) is 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide is Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(=O)NC(C)C(C)C)n1.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is QQTPAJCDFRHJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O/c1-9(2)10(3)19-15(23)8-22-16(20-11(4)21-22)12-5-6-13(17)14(18)7-12/h5-7,9-10H,8H2,1-4H3,(H,19,23).
What are the key properties of 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide?
2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 355.27 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 47084541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).