4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol

C16H14N4OS — CID 5067572

IUPAC4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESOc1ccc(C=Nn2cnnc2SCc2ccccc2)cc1
InChIInChI=1S/C16H14N4OS/c21-15-8-6-13(7-9-15)10-18-20-12-17-19-16(20)22-11-14-4-2-1-3-5-14/h1-10,12,21H,11H2
InChIKeyTZUIBFIRWVRWST-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.16
Rot. Bonds5

About 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol

4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol (PubChem CID 5067572) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol
PubChem CID5067572
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESOc1ccc(C=Nn2cnnc2SCc2ccccc2)cc1
InChIInChI=1S/C16H14N4OS/c21-15-8-6-13(7-9-15)10-18-20-12-17-19-16(20)22-11-14-4-2-1-3-5-14/h1-10,12,21H,11H2
InChIKeyTZUIBFIRWVRWST-UHFFFAOYSA-N
XLogP3.16
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The IUPAC name of 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol (CID 5067572) is 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol is Oc1ccc(C=Nn2cnnc2SCc2ccccc2)cc1.
What is the InChIKey of 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The InChIKey is TZUIBFIRWVRWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c21-15-8-6-13(7-9-15)10-18-20-12-17-19-16(20)22-11-14-4-2-1-3-5-14/h1-10,12,21H,11H2.
What are the key properties of 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol has a molecular weight of 310.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 5067572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).