N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21ClN4O2S — CID 2955612

IUPACN-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)o1
InChIInChI=1S/C23H21ClN4O2S/c1-16-10-11-20(30-16)12-13-21-26-27-23(28(21)19-8-3-2-4-9-19)31-15-22(29)25-18-7-5-6-17(24)14-18/h2-11,14H,12-13,15H2,1H3,(H,25,29)
InChIKeyHAZZYVUKHPGXEU-UHFFFAOYSA-N
MW452.97 g/mol
LogP5.34
Rot. Bonds8

About N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2955612) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2955612
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC NameN-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)o1
InChIInChI=1S/C23H21ClN4O2S/c1-16-10-11-20(30-16)12-13-21-26-27-23(28(21)19-8-3-2-4-9-19)31-15-22(29)25-18-7-5-6-17(24)14-18/h2-11,14H,12-13,15H2,1H3,(H,25,29)
InChIKeyHAZZYVUKHPGXEU-UHFFFAOYSA-N
XLogP5.34
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)(5-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furyl)methanone
CID 1267712
ethyl 4-{[({5-[2-(5-methyl-2-furyl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 2954679
N-(2,5-dichlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2956132
2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylfuran-2-yl)methylidene]acetohydrazide
CID 6887771
N-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2958110
2-{[4-(4-chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylfuran-2-yl)methylidene]acetohydrazide
CID 6885289
CID 1243212
CID 1243212
N-(3-chloro-4-fluorophenyl)-2-{[4-(4-ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1005812
N-(3-chloro-4-fluorophenyl)-2-{[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1859928
N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213990
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213991
N-(3-chloro-4-fluorophenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213994

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2955612) is N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(CCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)o1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HAZZYVUKHPGXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-16-10-11-20(30-16)12-13-21-26-27-23(28(21)19-8-3-2-4-9-19)31-15-22(29)25-18-7-5-6-17(24)14-18/h2-11,14H,12-13,15H2,1H3,(H,25,29).
What are the key properties of N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.97 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2955612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).