2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide

C18H15Cl3N4O2S — CID 19731509

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESCOc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C
InChIInChI=1S/C18H15Cl3N4O2S/c1-25-17(12-7-10(19)4-6-15(12)27-2)23-24-18(25)28-9-16(26)22-14-8-11(20)3-5-13(14)21/h3-8H,9H2,1-2H3,(H,22,26)
InChIKeyWHHOMTLKUNLJIZ-UHFFFAOYSA-N
MW457.77 g/mol
LogP5.18
Rot. Bonds6

About 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide

2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (PubChem CID 19731509) has the molecular formula C18H15Cl3N4O2S and a molecular weight of 457.77 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
PubChem CID19731509
Molecular FormulaC18H15Cl3N4O2S
Molecular Weight457.77 g/mol
Exact Mass456.00
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESCOc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C
InChIInChI=1S/C18H15Cl3N4O2S/c1-25-17(12-7-10(19)4-6-15(12)27-2)23-24-18(25)28-9-16(26)22-14-8-11(20)3-5-13(14)21/h3-8H,9H2,1-2H3,(H,22,26)
InChIKeyWHHOMTLKUNLJIZ-UHFFFAOYSA-N
XLogP5.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.77
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731550
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19731542
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19731515
N-(2,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151362
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174
N-(2,5-dichlorophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021805
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731659
methyl 2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19731555
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859794
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126176771
N-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 19731646

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (CID 19731509) is 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide is COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The InChIKey is WHHOMTLKUNLJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N4O2S/c1-25-17(12-7-10(19)4-6-15(12)27-2)23-24-18(25)28-9-16(26)22-14-8-11(20)3-5-13(14)21/h3-8H,9H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 457.77 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 19731509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).