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

C17H14Cl2N4OS — CID 4079323

IUPACN-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCn1cnnc1SC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIInChI=1S/C17H14Cl2N4OS/c1-23-10-20-22-17(23)25-15(11-5-3-2-4-6-11)16(24)21-14-8-12(18)7-13(19)9-14/h2-10,15H,1H3,(H,21,24)
InChIKeyNWFJKIPSHQVJEC-UHFFFAOYSA-N
MW393.30 g/mol
LogP4.59
Rot. Bonds5

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

N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 4079323) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
PubChem CID4079323
Molecular FormulaC17H14Cl2N4OS
Molecular Weight393.30 g/mol
Exact Mass392.03
IUPAC NameN-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCn1cnnc1SC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIInChI=1S/C17H14Cl2N4OS/c1-23-10-20-22-17(23)25-15(11-5-3-2-4-6-11)16(24)21-14-8-12(18)7-13(19)9-14/h2-10,15H,1H3,(H,21,24)
InChIKeyNWFJKIPSHQVJEC-UHFFFAOYSA-N
XLogP4.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (CID 4079323) is N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is Cn1cnnc1SC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is NWFJKIPSHQVJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c1-23-10-20-22-17(23)25-15(11-5-3-2-4-6-11)16(24)21-14-8-12(18)7-13(19)9-14/h2-10,15H,1H3,(H,21,24).
What are the key properties of N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 393.30 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 4079323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).