4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

C18H15F2N5O2S — CID 30064736

IUPAC4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1
InChIInChI=1S/C18H15F2N5O2S/c19-17(20)27-15-7-3-13(4-8-15)16-23-24-18(25(16)22)28-10-9-26-14-5-1-12(11-21)2-6-14/h1-8,17H,9-10,22H2
InChIKeyGLQWGQGMPFOIHZ-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.30
Rot. Bonds8

About 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 30064736) has the molecular formula C18H15F2N5O2S and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID30064736
Molecular FormulaC18H15F2N5O2S
Molecular Weight403.41 g/mol
Exact Mass403.09
IUPAC Name4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1
InChIInChI=1S/C18H15F2N5O2S/c19-17(20)27-15-7-3-13(4-8-15)16-23-24-18(25(16)22)28-10-9-26-14-5-1-12(11-21)2-6-14/h1-8,17H,9-10,22H2
InChIKeyGLQWGQGMPFOIHZ-UHFFFAOYSA-N
XLogP3.30
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2650804
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 16544682
3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 24675050
4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 40930824
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 18275369
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070858
propan-2-yl 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18271015
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2682632
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 18292551

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (CID 30064736) is 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is N#Cc1ccc(OCCSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1.
What is the InChIKey of 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is GLQWGQGMPFOIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2S/c19-17(20)27-15-7-3-13(4-8-15)16-23-24-18(25(16)22)28-10-9-26-14-5-1-12(11-21)2-6-14/h1-8,17H,9-10,22H2.
What are the key properties of 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 403.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 30064736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).