N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C18H18F2N4O3S — CID 37061557

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C18H18F2N4O3S/c1-23(10-12-5-7-13(8-6-12)27-17(19)20)15(25)11-28-18-22-21-16(24(18)2)14-4-3-9-26-14/h3-9,17H,10-11H2,1-2H3
InChIKeyGKCRQROCXTWNON-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.43
Rot. Bonds8

About N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 37061557) has the molecular formula C18H18F2N4O3S and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID37061557
Molecular FormulaC18H18F2N4O3S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C18H18F2N4O3S/c1-23(10-12-5-7-13(8-6-12)27-17(19)20)15(25)11-28-18-22-21-16(24(18)2)14-4-3-9-26-14/h3-9,17H,10-11H2,1-2H3
InChIKeyGKCRQROCXTWNON-UHFFFAOYSA-N
XLogP3.43
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 16516590
N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7816845
N-tert-butyl-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
CID 9342978
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 38668932
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815663
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8806998
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645
3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
CID 51287610
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60564017
N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
CID 9342731
N-benzyl-N-(1-cyclopropylethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51215753
N-(furan-2-ylmethyl)-N-methyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29461174

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 37061557) is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nnc(-c2ccco2)n1C.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is GKCRQROCXTWNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3S/c1-23(10-12-5-7-13(8-6-12)27-17(19)20)15(25)11-28-18-22-21-16(24(18)2)14-4-3-9-26-14/h3-9,17H,10-11H2,1-2H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 408.43 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 37061557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).