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

C23H21ClN4O2S — CID 2958110

IUPACN-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)o1
InChIInChI=1S/C23H21ClN4O2S/c1-16-11-12-18(30-16)13-14-21-26-27-23(28(21)17-7-3-2-4-8-17)31-15-22(29)25-20-10-6-5-9-19(20)24/h2-12H,13-15H2,1H3,(H,25,29)
InChIKeyQQVKEHVQPNBDRN-UHFFFAOYSA-N
MW452.97 g/mol
LogP5.34
Rot. Bonds8

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

N-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2958110) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2958110
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC NameN-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)o1
InChIInChI=1S/C23H21ClN4O2S/c1-16-11-12-18(30-16)13-14-21-26-27-23(28(21)17-7-3-2-4-8-17)31-15-22(29)25-20-10-6-5-9-19(20)24/h2-12H,13-15H2,1H3,(H,25,29)
InChIKeyQQVKEHVQPNBDRN-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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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2958110) is N-(2-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-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(CCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)o1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QQVKEHVQPNBDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-16-11-12-18(30-16)13-14-21-26-27-23(28(21)17-7-3-2-4-8-17)31-15-22(29)25-20-10-6-5-9-19(20)24/h2-12H,13-15H2,1H3,(H,25,29).
What are the key properties of N-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-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-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2958110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).