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

C17H13F2N5OS — CID 2650804

IUPAC4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1
InChIInChI=1S/C17H13F2N5OS/c18-16(19)25-14-7-5-13(6-8-14)15-22-23-17(24(15)21)26-10-12-3-1-11(9-20)2-4-12/h1-8,16H,10,21H2
InChIKeyABWGOWZPOGIGLQ-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.42
Rot. Bonds6

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

4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 2650804) has the molecular formula C17H13F2N5OS and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID2650804
Molecular FormulaC17H13F2N5OS
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1
InChIInChI=1S/C17H13F2N5OS/c18-16(19)25-14-7-5-13(6-8-14)15-22-23-17(24(15)21)26-10-12-3-1-11(9-20)2-4-12/h1-8,16H,10,21H2
InChIKeyABWGOWZPOGIGLQ-UHFFFAOYSA-N
XLogP3.42
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 2650804) is 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1.
What is the InChIKey of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is ABWGOWZPOGIGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5OS/c18-16(19)25-14-7-5-13(6-8-14)15-22-23-17(24(15)21)26-10-12-3-1-11(9-20)2-4-12/h1-8,16H,10,21H2.
What are the key properties of 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 373.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2650804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).