6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine

C17H17ClFN3S — CID 129275096

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1
InChIInChI=1S/C17H17ClFN3S/c18-15-5-1-14(2-6-15)10-23-17-20-11-22(12-21-17)9-13-3-7-16(19)8-4-13/h1-8H,9-12H2,(H,20,21)
InChIKeyVUYBTXFVIGLOND-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.09
Rot. Bonds4

About 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine

6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 129275096) has the molecular formula C17H17ClFN3S and a molecular weight of 349.86 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID129275096
Molecular FormulaC17H17ClFN3S
Molecular Weight349.86 g/mol
Exact Mass349.08
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1
InChIInChI=1S/C17H17ClFN3S/c18-15-5-1-14(2-6-15)10-23-17-20-11-22(12-21-17)9-13-3-7-16(19)8-4-13/h1-8H,9-12H2,(H,20,21)
InChIKeyVUYBTXFVIGLOND-UHFFFAOYSA-N
XLogP4.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-benzylsulfanyl-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312146
6-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 129275084
[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]methyl carbamimidothioate;(3-chloro-4-fluorophenyl)methanamine;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;methane;dihydrobromide
CID 159757828
6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 129312296
3-(cyclopropylmethyl)-6-[[2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560858
6-[[4-bromo-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine;6-[[4-bromo-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine;3-[2-[4-(trifluoromethyl)phenyl]ethyl]-6-[[2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 167619792
[2-[[N'-(3-bromophenyl)carbamimidoyl]sulfanylmethyl]-4,5-dichlorophenyl]methyl N'-(3-bromophenyl)carbamimidothioate;3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;[4,5-dichloro-2-[[N'-(4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-fluorophenyl)carbamimidothioate;[4,5-dichloro-2-[[N'-(4-methylphenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl N'-(4-methylphenyl)carbamimidothioate
CID 158519073
3-(2-phenylethyl)-6-[[2-[[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560582
(4-chlorophenyl)-[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4109173
[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;(3,4-difluorophenyl)methanamine;dihydrochloride
CID 167589893
[2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;(4-methoxyphenyl)methanamine;3-[(4-methoxyphenyl)methyl]-6-[[2-[[3-[(4-methoxyphenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;dihydrochloride
CID 167624096
N-[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 38021271

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (CID 129275096) is 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is VUYBTXFVIGLOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3S/c18-15-5-1-14(2-6-15)10-23-17-20-11-22(12-21-17)9-13-3-7-16(19)8-4-13/h1-8H,9-12H2,(H,20,21).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 349.86 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 129275096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).