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

C21H18N4O2S — CID 1340407

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C21H18N4O2S/c26-19(22-14-18-12-7-13-27-18)15-28-21-24-23-20(16-8-3-1-4-9-16)25(21)17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,26)
InChIKeyNBHBHXNDQLIHRG-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.94
Rot. Bonds7

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 1340407) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID1340407
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C21H18N4O2S/c26-19(22-14-18-12-7-13-27-18)15-28-21-24-23-20(16-8-3-1-4-9-16)25(21)17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,26)
InChIKeyNBHBHXNDQLIHRG-UHFFFAOYSA-N
XLogP3.94
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Chloro-2-methoxy-5-methylphenyl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1264900
N-(9-Ethyl-9H-carbazol-3-YL)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1890961
2-(5-Furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 1083047
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 1340407) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccco1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is NBHBHXNDQLIHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-19(22-14-18-12-7-13-27-18)15-28-21-24-23-20(16-8-3-1-4-9-16)25(21)17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,26).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 390.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1340407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).