2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

C17H15ClFN5OS — CID 7388092

IUPAC2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESNn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFN5OS/c18-13-9-12(6-7-14(13)19)21-16(25)10-26-17-23-22-15(24(17)20)8-11-4-2-1-3-5-11/h1-7,9H,8,10,20H2,(H,21,25)
InChIKeyBNFYEWRUQYVEGU-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.11
Rot. Bonds6

About 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 7388092) has the molecular formula C17H15ClFN5OS and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID7388092
Molecular FormulaC17H15ClFN5OS
Molecular Weight391.86 g/mol
Exact Mass391.07
IUPAC Name2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESNn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFN5OS/c18-13-9-12(6-7-14(13)19)21-16(25)10-26-17-23-22-15(24(17)20)8-11-4-2-1-3-5-11/h1-7,9H,8,10,20H2,(H,21,25)
InChIKeyBNFYEWRUQYVEGU-UHFFFAOYSA-N
XLogP3.11
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 7388049
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7388073
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7388080
N-(3-chloro-4-fluorophenyl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137212
3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590498
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2637386
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1315927
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046165
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7590664
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 4261458

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 7388092) is 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is BNFYEWRUQYVEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5OS/c18-13-9-12(6-7-14(13)19)21-16(25)10-26-17-23-22-15(24(17)20)8-11-4-2-1-3-5-11/h1-7,9H,8,10,20H2,(H,21,25).
What are the key properties of 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 391.86 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 7388092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).