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

C18H18N4O2S — CID 1115038

IUPACN-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2O)n1
InChIInChI=1S/C18H18N4O2S/c1-2-12-7-3-5-9-14(12)19-16(24)11-25-18-20-17(21-22-18)13-8-4-6-10-15(13)23/h3-10,23H,2,11H2,1H3,(H,19,24)(H,20,21,22)
InChIKeyRPBRURXDGCBPJT-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.47
Rot. Bonds6

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

N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1115038) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1115038
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2O)n1
InChIInChI=1S/C18H18N4O2S/c1-2-12-7-3-5-9-14(12)19-16(24)11-25-18-20-17(21-22-18)13-8-4-6-10-15(13)23/h3-10,23H,2,11H2,1H3,(H,19,24)(H,20,21,22)
InChIKeyRPBRURXDGCBPJT-UHFFFAOYSA-N
XLogP3.47
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1115038) is N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2O)n1.
What is the InChIKey of N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RPBRURXDGCBPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-12-7-3-5-9-14(12)19-16(24)11-25-18-20-17(21-22-18)13-8-4-6-10-15(13)23/h3-10,23H,2,11H2,1H3,(H,19,24)(H,20,21,22).
What are the key properties of N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 354.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1115038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).