4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile

C17H11FN4OS — CID 155530404

IUPAC4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1nc(Sc2cccc(F)c2)nc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C17H11FN4OS/c1-23-16-20-15(12-7-5-11(10-19)6-8-12)21-17(22-16)24-14-4-2-3-13(18)9-14/h2-9H,1H3
InChIKeyQUAVODQWNFOJKH-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.71
Rot. Bonds4

About 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile

4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 155530404) has the molecular formula C17H11FN4OS and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile
PubChem CID155530404
Molecular FormulaC17H11FN4OS
Molecular Weight338.37 g/mol
Exact Mass338.06
IUPAC Name4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1nc(Sc2cccc(F)c2)nc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C17H11FN4OS/c1-23-16-20-15(12-7-5-11(10-19)6-8-12)21-17(22-16)24-14-4-2-3-13(18)9-14/h2-9H,1H3
InChIKeyQUAVODQWNFOJKH-UHFFFAOYSA-N
XLogP3.71
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-amine
CID 80894655
2-chloro-4-methoxy-6-(4-phenylsulfanylphenyl)-1,3,5-triazine
CID 176887965
3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile
CID 66423329
4-(3-fluorophenyl)sulfanyl-6-methoxypyrimidin-2-amine
CID 114053348
4-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 80869270
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-(3-fluorophenyl)sulfanyl-N-methyl-6-propoxy-1,3,5-triazin-2-amine
CID 80890427
ethane;3-fluorobenzonitrile
CID 143604554
2-(4-fluorophenyl)-6-methoxypyrimidin-4-amine
CID 83864400
4-amino-3-(3-fluorophenyl)benzonitrile
CID 46314165
4-(3,5-difluorophenyl)sulfanylbenzonitrile
CID 71817816
1-aminopropan-2-ol;3-fluorobenzonitrile
CID 174477470

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile (CID 155530404) is 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile is COc1nc(Sc2cccc(F)c2)nc(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is QUAVODQWNFOJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4OS/c1-23-16-20-15(12-7-5-11(10-19)6-8-12)21-17(22-16)24-14-4-2-3-13(18)9-14/h2-9H,1H3.
What are the key properties of 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)sulfanyl-6-methoxy-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 155530404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).