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

C23H21ClN4O3S — CID 665277

IUPAC2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1
InChIInChI=1S/C23H21ClN4O3S/c1-2-30-20-12-6-5-11-19(20)25-21(29)15-32-23-27-26-22(17-9-3-4-10-18(17)24)28(23)14-16-8-7-13-31-16/h3-13H,2,14-15H2,1H3,(H,25,29)
InChIKeyFNVRQLBPIMZURB-UHFFFAOYSA-N
MW468.97 g/mol
LogP5.37
Rot. Bonds9

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

2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 665277) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
PubChem CID665277
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC Name2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1
InChIInChI=1S/C23H21ClN4O3S/c1-2-30-20-12-6-5-11-19(20)25-21(29)15-32-23-27-26-22(17-9-3-4-10-18(17)24)28(23)14-16-8-7-13-31-16/h3-13H,2,14-15H2,1H3,(H,25,29)
InChIKeyFNVRQLBPIMZURB-UHFFFAOYSA-N
XLogP5.37
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (CID 665277) is 2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is FNVRQLBPIMZURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-2-30-20-12-6-5-11-19(20)25-21(29)15-32-23-27-26-22(17-9-3-4-10-18(17)24)28(23)14-16-8-7-13-31-16/h3-13H,2,14-15H2,1H3,(H,25,29).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 468.97 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 665277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).