N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H25FN4O3S — CID 17482666

IUPACN-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2cccc(OC)c2)n1Cc1ccco1
InChIInChI=1S/C25H25FN4O3S/c1-3-29(15-18-7-4-9-20(26)13-18)23(31)17-34-25-28-27-24(19-8-5-10-21(14-19)32-2)30(25)16-22-11-6-12-33-22/h4-14H,3,15-17H2,1-2H3
InChIKeyWESHZRCMIUKCCW-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.87
Rot. Bonds10

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

N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17482666) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17482666
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC NameN-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2cccc(OC)c2)n1Cc1ccco1
InChIInChI=1S/C25H25FN4O3S/c1-3-29(15-18-7-4-9-20(26)13-18)23(31)17-34-25-28-27-24(19-8-5-10-21(14-19)32-2)30(25)16-22-11-6-12-33-22/h4-14H,3,15-17H2,1-2H3
InChIKeyWESHZRCMIUKCCW-UHFFFAOYSA-N
XLogP4.87
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3268432
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618696
methyl 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7823570
N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 34587687
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140830
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587
ethyl 4-[2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 29319416
N-(2-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3797449
3-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 4034537
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 27953629
3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 31431748
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78762774

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17482666) is N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2cccc(OC)c2)n1Cc1ccco1.
What is the InChIKey of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WESHZRCMIUKCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-3-29(15-18-7-4-9-20(26)13-18)23(31)17-34-25-28-27-24(19-8-5-10-21(14-19)32-2)30(25)16-22-11-6-12-33-22/h4-14H,3,15-17H2,1-2H3.
What are the key properties of N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.57 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17482666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).