N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H12Cl2N4OS — CID 40568574

IUPACN-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC1=CC=C(C(=C1)NC(=O)CSC2=NN=CN2C3=CC(=CC=C3)Cl)Cl
InChIInChI=1S/C16H12Cl2N4OS/c17-11-4-3-5-12(8-11)22-10-19-21-16(22)24-9-15(23)20-14-7-2-1-6-13(14)18/h1-8,10H,9H2,(H,20,23)
InChIKeyJTJHYRGJBXXVEU-UHFFFAOYSA-N
MW379.30 g/mol
LogP4.10
Rot. Bonds5

About N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40568574) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.30 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID40568574
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.30 g/mol
Exact Mass378.01
IUPAC NameN-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC1=CC=C(C(=C1)NC(=O)CSC2=NN=CN2C3=CC(=CC=C3)Cl)Cl
InChIInChI=1S/C16H12Cl2N4OS/c17-11-4-3-5-12(8-11)22-10-19-21-16(22)24-9-15(23)20-14-7-2-1-6-13(14)18/h1-8,10H,9H2,(H,20,23)
InChIKeyJTJHYRGJBXXVEU-UHFFFAOYSA-N
XLogP4.10
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity431

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 40568574) is N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C1=CC=C(C(=C1)NC(=O)CSC2=NN=CN2C3=CC(=CC=C3)Cl)Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JTJHYRGJBXXVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c17-11-4-3-5-12(8-11)22-10-19-21-16(22)24-9-15(23)20-14-7-2-1-6-13(14)18/h1-8,10H,9H2,(H,20,23).
What are the key properties of N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 379.30 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40568574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).