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

C18H17F2N5O3S — CID 2524708

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2N)cc1
InChIInChI=1S/C18H17F2N5O3S/c1-27-13-6-2-11(3-7-13)16-23-24-18(25(16)21)29-10-15(26)22-12-4-8-14(9-5-12)28-17(19)20/h2-9,17H,10,21H2,1H3,(H,22,26)
InChIKeyWSJPUMVGCKRFEC-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.00
Rot. Bonds8

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

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (PubChem CID 2524708) has the molecular formula C18H17F2N5O3S and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
PubChem CID2524708
Molecular FormulaC18H17F2N5O3S
Molecular Weight421.43 g/mol
Exact Mass421.10
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2N)cc1
InChIInChI=1S/C18H17F2N5O3S/c1-27-13-6-2-11(3-7-13)16-23-24-18(25(16)21)29-10-15(26)22-12-4-8-14(9-5-12)28-17(19)20/h2-9,17H,10,21H2,1H3,(H,22,26)
InChIKeyWSJPUMVGCKRFEC-UHFFFAOYSA-N
XLogP3.00
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide (CID 2524708) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The InChIKey is WSJPUMVGCKRFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3S/c1-27-13-6-2-11(3-7-13)16-23-24-18(25(16)21)29-10-15(26)22-12-4-8-14(9-5-12)28-17(19)20/h2-9,17H,10,21H2,1H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 421.43 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 2524708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).