3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol

C11H11N3OS — CID 114448832

IUPAC3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol
SMILESCc1nnc(Sc2cccc(O)c2)nc1C
InChIInChI=1S/C11H11N3OS/c1-7-8(2)13-14-11(12-7)16-10-5-3-4-9(15)6-10/h3-6,15H,1-2H3
InChIKeyBCDALSADIWLICS-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.35
Rot. Bonds2

About 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol

3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol (PubChem CID 114448832) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol.

Molecular Properties

Compound Name3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol
PubChem CID114448832
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol
SMILESCc1nnc(Sc2cccc(O)c2)nc1C
InChIInChI=1S/C11H11N3OS/c1-7-8(2)13-14-11(12-7)16-10-5-3-4-9(15)6-10/h3-6,15H,1-2H3
InChIKeyBCDALSADIWLICS-UHFFFAOYSA-N
XLogP2.35
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol?
The IUPAC name of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol (CID 114448832) is 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol.
What is the SMILES notation for 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol?
The canonical SMILES for 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol is Cc1nnc(Sc2cccc(O)c2)nc1C.
What is the InChIKey of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol?
The InChIKey is BCDALSADIWLICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-7-8(2)13-14-11(12-7)16-10-5-3-4-9(15)6-10/h3-6,15H,1-2H3.
What are the key properties of 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol?
3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol has a molecular weight of 233.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenol is sourced from PubChem (CID 114448832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).