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

C14H15Cl3N4OS — CID 19716003

IUPAC2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESCCCn1c(C)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N4OS/c1-3-4-21-8(2)19-20-14(21)23-7-13(22)18-12-6-10(16)9(15)5-11(12)17/h5-6H,3-4,7H2,1-2H3,(H,18,22)
InChIKeyQDZREUCRECRNCN-UHFFFAOYSA-N
MW393.73 g/mol
LogP4.69
Rot. Bonds6

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

2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 19716003) has the molecular formula C14H15Cl3N4OS and a molecular weight of 393.73 g/mol. Its IUPAC name is 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID19716003
Molecular FormulaC14H15Cl3N4OS
Molecular Weight393.73 g/mol
Exact Mass392.00
IUPAC Name2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESCCCn1c(C)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N4OS/c1-3-4-21-8(2)19-20-14(21)23-7-13(22)18-12-6-10(16)9(15)5-11(12)17/h5-6H,3-4,7H2,1-2H3,(H,18,22)
InChIKeyQDZREUCRECRNCN-UHFFFAOYSA-N
XLogP4.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.73
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19726404
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 8722885
N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6501061
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653
2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19723094
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 17304686
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4500902
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 17303311
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715914
N-(5-chloro-2-methylphenyl)-2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716750
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731659

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 19716003) is 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is CCCn1c(C)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is QDZREUCRECRNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N4OS/c1-3-4-21-8(2)19-20-14(21)23-7-13(22)18-12-6-10(16)9(15)5-11(12)17/h5-6H,3-4,7H2,1-2H3,(H,18,22).
What are the key properties of 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 393.73 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 19716003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).