4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol

C17H16N4OS — CID 143479734

IUPAC4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol
SMILES[H]/N=C(/CSc1n[nH]c(Cc2ccc(O)cc2)n1)c1ccccc1
InChIInChI=1S/C17H16N4OS/c18-15(13-4-2-1-3-5-13)11-23-17-19-16(20-21-17)10-12-6-8-14(22)9-7-12/h1-9,18,22H,10-11H2,(H,19,20,21)/b18-15-
InChIKeyOYJNDWQXGWUYHH-SDXDJHTJSA-N
MW324.41 g/mol
LogP3.26
Rot. Bonds6

About 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol

4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol (PubChem CID 143479734) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol
PubChem CID143479734
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol
SMILES[H]/N=C(/CSc1n[nH]c(Cc2ccc(O)cc2)n1)c1ccccc1
InChIInChI=1S/C17H16N4OS/c18-15(13-4-2-1-3-5-13)11-23-17-19-16(20-21-17)10-12-6-8-14(22)9-7-12/h1-9,18,22H,10-11H2,(H,19,20,21)/b18-15-
InChIKeyOYJNDWQXGWUYHH-SDXDJHTJSA-N
XLogP3.26
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol?
The IUPAC name of 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol (CID 143479734) is 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol.
What is the SMILES notation for 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol?
The canonical SMILES for 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol is [H]/N=C(/CSc1n[nH]c(Cc2ccc(O)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol?
The InChIKey is OYJNDWQXGWUYHH-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H16N4OS/c18-15(13-4-2-1-3-5-13)11-23-17-19-16(20-21-17)10-12-6-8-14(22)9-7-12/h1-9,18,22H,10-11H2,(H,19,20,21)/b18-15-.
What are the key properties of 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol?
4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol has a molecular weight of 324.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol is sourced from PubChem (CID 143479734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).