2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

C20H16Cl2N6OS2 — CID 2027271

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESNn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)nnc1-c1ccccc1
InChIInChI=1S/C20H16Cl2N6OS2/c21-14-7-6-13(16(22)9-14)8-15-10-24-19(31-15)25-17(29)11-30-20-27-26-18(28(20)23)12-4-2-1-3-5-12/h1-7,9-10H,8,11,23H2,(H,24,25,29)
InChIKeyIPTIHTMSBBJSSW-UHFFFAOYSA-N
MW491.43 g/mol
LogP4.74
Rot. Bonds7

About 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 2027271) has the molecular formula C20H16Cl2N6OS2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID2027271
Molecular FormulaC20H16Cl2N6OS2
Molecular Weight491.43 g/mol
Exact Mass490.02
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESNn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)nnc1-c1ccccc1
InChIInChI=1S/C20H16Cl2N6OS2/c21-14-7-6-13(16(22)9-14)8-15-10-24-19(31-15)25-17(29)11-30-20-27-26-18(28(20)23)12-4-2-1-3-5-12/h1-7,9-10H,8,11,23H2,(H,24,25,29)
InChIKeyIPTIHTMSBBJSSW-UHFFFAOYSA-N
XLogP4.74
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 5108297
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24628780
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 18873983
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 7590618
N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3541551
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 124554451
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 2411653
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methylanilino)acetamide
CID 1187810
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 24628775
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 18871551
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 3997488
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1187763

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 2027271) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is Nn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is IPTIHTMSBBJSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6OS2/c21-14-7-6-13(16(22)9-14)8-15-10-24-19(31-15)25-17(29)11-30-20-27-26-18(28(20)23)12-4-2-1-3-5-12/h1-7,9-10H,8,11,23H2,(H,24,25,29).
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 491.43 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2027271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).