2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

C10H8Cl3N5OS — CID 4077853

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C10H8Cl3N5OS/c11-4-1-6(13)7(2-5(4)12)15-8(19)3-20-10-16-9(14)17-18-10/h1-2H,3H2,(H,15,19)(H3,14,16,17,18)
InChIKeyFVKIUYYQAJIOAR-UHFFFAOYSA-N
MW352.63 g/mol
LogP3.08
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 4077853) has the molecular formula C10H8Cl3N5OS and a molecular weight of 352.63 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID4077853
Molecular FormulaC10H8Cl3N5OS
Molecular Weight352.63 g/mol
Exact Mass350.95
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C10H8Cl3N5OS/c11-4-1-6(13)7(2-5(4)12)15-8(19)3-20-10-16-9(14)17-18-10/h1-2H,3H2,(H,15,19)(H3,14,16,17,18)
InChIKeyFVKIUYYQAJIOAR-UHFFFAOYSA-N
XLogP3.08
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 4077853) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is Nc1nc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is FVKIUYYQAJIOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3N5OS/c11-4-1-6(13)7(2-5(4)12)15-8(19)3-20-10-16-9(14)17-18-10/h1-2H,3H2,(H,15,19)(H3,14,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 352.63 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 4077853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).