3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine

C16H12ClN3S — CID 2963013

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine
SMILESClc1ccccc1CSc1ncc(-c2ccccc2)nn1
InChIInChI=1S/C16H12ClN3S/c17-14-9-5-4-8-13(14)11-21-16-18-10-15(19-20-16)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyZWPBRSKAFXERRU-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.48
Rot. Bonds4

About 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine

3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine (PubChem CID 2963013) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine
PubChem CID2963013
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine
SMILESClc1ccccc1CSc1ncc(-c2ccccc2)nn1
InChIInChI=1S/C16H12ClN3S/c17-14-9-5-4-8-13(14)11-21-16-18-10-15(19-20-16)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyZWPBRSKAFXERRU-UHFFFAOYSA-N
XLogP4.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-phenyl-1,2,4-triazine
CID 11030632
2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 19205052
3-[(2-chlorophenyl)methylsulfanyl]-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 126391573
4-[(2-chlorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
CID 27372809
2-[(2-chlorophenyl)methylsulfanyl]-N,N,5-trimethylpyrimidin-4-amine;hydrochloride
CID 21122574
4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
CID 95918204
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 126390833
5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid
CID 103290004
carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole
CID 176535849
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine (CID 2963013) is 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine is Clc1ccccc1CSc1ncc(-c2ccccc2)nn1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine?
The InChIKey is ZWPBRSKAFXERRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c17-14-9-5-4-8-13(14)11-21-16-18-10-15(19-20-16)12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine?
3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine has a molecular weight of 313.81 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine is sourced from PubChem (CID 2963013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).