N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H24FN5O2S — CID 1154953

IUPACN,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C20H24FN5O2S/c1-3-25(4-2)19(27)14-29-20-24-23-18(26(20)13-17-6-5-11-28-17)12-22-16-9-7-15(21)8-10-16/h5-11,22H,3-4,12-14H2,1-2H3
InChIKeyJEMVOMWIFJNADH-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.63
Rot. Bonds10

About N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1154953) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1154953
Molecular FormulaC20H24FN5O2S
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC NameN,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C20H24FN5O2S/c1-3-25(4-2)19(27)14-29-20-24-23-18(26(20)13-17-6-5-11-28-17)12-22-16-9-7-15(21)8-10-16/h5-11,22H,3-4,12-14H2,1-2H3
InChIKeyJEMVOMWIFJNADH-UHFFFAOYSA-N
XLogP3.63
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-Dimethoxyphenyl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1979919
2-(5-Furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 1083047
2-((5-(2-Furyl)-4-ME-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 645315
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 662101
N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
2-((4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 3149095
2-[[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-furanylmethyl)acetamide
CID 1080944
2-[5-Furan-2-yl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 855326
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-[4-(2,3-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855347
2-[[4-(2,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 855348
2-[[4-(Furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 857158

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1154953) is N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1.
What is the InChIKey of N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JEMVOMWIFJNADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c1-3-25(4-2)19(27)14-29-20-24-23-18(26(20)13-17-6-5-11-28-17)12-22-16-9-7-15(21)8-10-16/h5-11,22H,3-4,12-14H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1154953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).