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

C18H18N4O2S — CID 1116656

IUPACN-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)c1C
InChIInChI=1S/C18H18N4O2S/c1-11-6-5-8-14(12(11)2)19-16(24)10-25-18-20-17(21-22-18)13-7-3-4-9-15(13)23/h3-9,23H,10H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyWHBHHAKSCKVYCJ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.52
Rot. Bonds5

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

N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1116656) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1116656
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)c1C
InChIInChI=1S/C18H18N4O2S/c1-11-6-5-8-14(12(11)2)19-16(24)10-25-18-20-17(21-22-18)13-7-3-4-9-15(13)23/h3-9,23H,10H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyWHBHHAKSCKVYCJ-UHFFFAOYSA-N
XLogP3.52
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-Ethyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-acetamide
CID 1143135
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-methylphenyl)acetamide
CID 2227121
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 653695
2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 662994
N-Cyclohexyl-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 856410
N-(2-ethylphenyl)-2-{[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
CID 1115038
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1116653
N-(3-chlorophenyl)-2-{[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
CID 1132721
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluoro-5-methylphenyl)acetamide
CID 2991689
N-(2-fluorophenyl)-2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6459091
N-(2-hydroxy-5-methylphenyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6459719
2-{[4-allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135490275

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1116656) is N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WHBHHAKSCKVYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-6-5-8-14(12(11)2)19-16(24)10-25-18-20-17(21-22-18)13-7-3-4-9-15(13)23/h3-9,23H,10H2,1-2H3,(H,19,24)(H,20,21,22).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 354.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1116656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).