3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile

C18H13ClFN5O3S — CID 25121987

IUPAC3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile
SMILESCSc1nnc(Cc2ccc([N+](=O)[O-])c(Oc3cc(Cl)cc(C#N)c3)c2F)n1C
InChIInChI=1S/C18H13ClFN5O3S/c1-24-15(22-23-18(24)29-2)7-11-3-4-14(25(26)27)17(16(11)20)28-13-6-10(9-21)5-12(19)8-13/h3-6,8H,7H2,1-2H3
InChIKeyPCXKULOSLNOTGN-UHFFFAOYSA-N
MW433.85 g/mol
LogP4.49
Rot. Bonds6

About 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile

3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile (PubChem CID 25121987) has the molecular formula C18H13ClFN5O3S and a molecular weight of 433.85 g/mol. Its IUPAC name is 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile
PubChem CID25121987
Molecular FormulaC18H13ClFN5O3S
Molecular Weight433.85 g/mol
Exact Mass433.04
IUPAC Name3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile
SMILESCSc1nnc(Cc2ccc([N+](=O)[O-])c(Oc3cc(Cl)cc(C#N)c3)c2F)n1C
InChIInChI=1S/C18H13ClFN5O3S/c1-24-15(22-23-18(24)29-2)7-11-3-4-14(25(26)27)17(16(11)20)28-13-6-10(9-21)5-12(19)8-13/h3-6,8H,7H2,1-2H3
InChIKeyPCXKULOSLNOTGN-UHFFFAOYSA-N
XLogP4.49
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid
CID 172797831
ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate
CID 69420270
bis[[3-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methoxyphenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792046
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175705
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
CID 25095156
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792171
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide
CID 59451617

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile (CID 25121987) is 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile is CSc1nnc(Cc2ccc([N+](=O)[O-])c(Oc3cc(Cl)cc(C#N)c3)c2F)n1C.
What is the InChIKey of 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile?
The InChIKey is PCXKULOSLNOTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O3S/c1-24-15(22-23-18(24)29-2)7-11-3-4-14(25(26)27)17(16(11)20)28-13-6-10(9-21)5-12(19)8-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile?
3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile has a molecular weight of 433.85 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-fluoro-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-6-nitrophenoxy]benzonitrile is sourced from PubChem (CID 25121987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).