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

C11H11ClN4O2S — CID 2085711

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(N)=O)n[nH]1
InChIInChI=1S/C11H11ClN4O2S/c1-18-8-3-2-6(12)4-7(8)10-14-11(16-15-10)19-5-9(13)17/h2-4H,5H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyGQUYJSVXFCKGAP-UHFFFAOYSA-N
MW298.76 g/mol
LogP1.71
Rot. Bonds5

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

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2085711) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2085711
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(N)=O)n[nH]1
InChIInChI=1S/C11H11ClN4O2S/c1-18-8-3-2-6(12)4-7(8)10-14-11(16-15-10)19-5-9(13)17/h2-4H,5H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyGQUYJSVXFCKGAP-UHFFFAOYSA-N
XLogP1.71
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2085750
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2087587
N-tert-butyl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2087588
3-[(5-chloro-2-methoxybenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 662295
3-[(2-butoxy-5-chlorobenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 2214281
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[(2-ethoxyphenyl)methyl]acetamide
CID 16030252
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2085918
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3950092
5-(2-methoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole
CID 849683
[5-(2-Isopropoxy-phenyl)-4H-[1,2,4]triazol-3-yl-sulfanyl]acetic acid
CID 2865041
2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555522
2-[4-Amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-ylthio]acetamide
CID 938050

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2085711) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1-c1nc(SCC(N)=O)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GQUYJSVXFCKGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-18-8-3-2-6(12)4-7(8)10-14-11(16-15-10)19-5-9(13)17/h2-4H,5H2,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 298.76 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2085711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).