2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide

C16H12F2N6O2S2 — CID 3918653

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
SMILESN#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C16H12F2N6O2S2/c17-15(18)26-11-3-1-9(2-4-11)13-22-23-16(24(13)20)28-8-12(25)21-14-10(7-19)5-6-27-14/h1-6,15H,8,20H2,(H,21,25)
InChIKeyPTTFFDJEIMPOAG-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.92
Rot. Bonds7

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (PubChem CID 3918653) has the molecular formula C16H12F2N6O2S2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
PubChem CID3918653
Molecular FormulaC16H12F2N6O2S2
Molecular Weight422.44 g/mol
Exact Mass422.04
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
SMILESN#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N
InChIInChI=1S/C16H12F2N6O2S2/c17-15(18)26-11-3-1-9(2-4-11)13-22-23-16(24(13)20)28-8-12(25)21-14-10(7-19)5-6-27-14/h1-6,15H,8,20H2,(H,21,25)
InChIKeyPTTFFDJEIMPOAG-UHFFFAOYSA-N
XLogP2.92
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (CID 3918653) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
The InChIKey is PTTFFDJEIMPOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6O2S2/c17-15(18)26-11-3-1-9(2-4-11)13-22-23-16(24(13)20)28-8-12(25)21-14-10(7-19)5-6-27-14/h1-6,15H,8,20H2,(H,21,25).
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide has a molecular weight of 422.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is sourced from PubChem (CID 3918653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).