2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide

C18H18F2N6O2S — CID 17288635

IUPAC2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3c(F)cccc3F)n2N)cc1
InChIInChI=1S/C18H18F2N6O2S/c1-28-12-7-5-11(6-8-12)22-9-15-24-25-18(26(15)21)29-10-16(27)23-17-13(19)3-2-4-14(17)20/h2-8,22H,9-10,21H2,1H3,(H,23,27)
InChIKeyBZPDQUXCAAFGOV-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.62
Rot. Bonds8

About 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide

2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide (PubChem CID 17288635) has the molecular formula C18H18F2N6O2S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
PubChem CID17288635
Molecular FormulaC18H18F2N6O2S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Name2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3c(F)cccc3F)n2N)cc1
InChIInChI=1S/C18H18F2N6O2S/c1-28-12-7-5-11(6-8-12)22-9-15-24-25-18(26(15)21)29-10-16(27)23-17-13(19)3-2-4-14(17)20/h2-8,22H,9-10,21H2,1H3,(H,23,27)
InChIKeyBZPDQUXCAAFGOV-UHFFFAOYSA-N
XLogP2.62
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide (CID 17288635) is 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide is COc1ccc(NCc2nnc(SCC(=O)Nc3c(F)cccc3F)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
The InChIKey is BZPDQUXCAAFGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2S/c1-28-12-7-5-11(6-8-12)22-9-15-24-25-18(26(15)21)29-10-16(27)23-17-13(19)3-2-4-14(17)20/h2-8,22H,9-10,21H2,1H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide has a molecular weight of 420.45 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide is sourced from PubChem (CID 17288635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).