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

C22H18N4O3S — CID 3609394

IUPACN-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1O
InChIInChI=1S/C22H18N4O3S/c27-18-12-6-4-10-16(18)21-24-25-22(26(21)15-8-2-1-3-9-15)30-14-20(29)23-17-11-5-7-13-19(17)28/h1-13,27-28H,14H2,(H,23,29)
InChIKeyHWWPWZRZJHVPNR-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.08
Rot. Bonds6

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

N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3609394) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3609394
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1O
InChIInChI=1S/C22H18N4O3S/c27-18-12-6-4-10-16(18)21-24-25-22(26(21)15-8-2-1-3-9-15)30-14-20(29)23-17-11-5-7-13-19(17)28/h1-13,27-28H,14H2,(H,23,29)
InChIKeyHWWPWZRZJHVPNR-UHFFFAOYSA-N
XLogP4.08
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022869
N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155917
N-(4-acetylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155882
N-benzyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155971
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 137094273
2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1374471
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058538
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-5-methylphenyl)acetamide
CID 134052232
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 137058412
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154564
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide
CID 137058439
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1023204

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3609394) is N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1O.
What is the InChIKey of N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HWWPWZRZJHVPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-18-12-6-4-10-16(18)21-24-25-22(26(21)15-8-2-1-3-9-15)30-14-20(29)23-17-11-5-7-13-19(17)28/h1-13,27-28H,14H2,(H,23,29).
What are the key properties of N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3609394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).