N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H15Cl2N5O4S — CID 137058693

IUPACN-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)nnc1-c1ccccc1O
InChIInChI=1S/C18H15Cl2N5O4S/c1-2-24-17(11-5-3-4-6-14(11)26)22-23-18(24)30-9-15(27)21-16-12(19)7-10(25(28)29)8-13(16)20/h3-8,26H,2,9H2,1H3,(H,21,27)
InChIKeyRLLFKXREXWFMBI-UHFFFAOYSA-N
MW468.32 g/mol
LogP4.62
Rot. Bonds7

About N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 137058693) has the molecular formula C18H15Cl2N5O4S and a molecular weight of 468.32 g/mol. Its IUPAC name is N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID137058693
Molecular FormulaC18H15Cl2N5O4S
Molecular Weight468.32 g/mol
Exact Mass467.02
IUPAC NameN-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)nnc1-c1ccccc1O
InChIInChI=1S/C18H15Cl2N5O4S/c1-2-24-17(11-5-3-4-6-14(11)26)22-23-18(24)30-9-15(27)21-16-12(19)7-10(25(28)29)8-13(16)20/h3-8,26H,2,9H2,1H3,(H,21,27)
InChIKeyRLLFKXREXWFMBI-UHFFFAOYSA-N
XLogP4.62
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichloro-4-nitrophenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058592
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichloro-4-nitrophenyl)acetamide
CID 99944478
N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301514
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058507
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 137058531
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058447
N-(4-chloro-3-methylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058411
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 137058650
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481
2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19729231
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058493
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 2971766

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 137058693) is N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)nnc1-c1ccccc1O.
What is the InChIKey of N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RLLFKXREXWFMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O4S/c1-2-24-17(11-5-3-4-6-14(11)26)22-23-18(24)30-9-15(27)21-16-12(19)7-10(25(28)29)8-13(16)20/h3-8,26H,2,9H2,1H3,(H,21,27).
What are the key properties of N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.32 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-nitrophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 137058693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).