2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide

C20H20Cl2N4OS — CID 55418573

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccccc2Cl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N4OS/c1-3-26-18(14-8-10-16(21)11-9-14)24-25-20(26)28-13(2)19(27)23-12-15-6-4-5-7-17(15)22/h4-11,13H,3,12H2,1-2H3,(H,23,27)
InChIKeyGSYOJNZPPQDVAN-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.07
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 55418573) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID55418573
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccccc2Cl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N4OS/c1-3-26-18(14-8-10-16(21)11-9-14)24-25-20(26)28-13(2)19(27)23-12-15-6-4-5-7-17(15)22/h4-11,13H,3,12H2,1-2H3,(H,23,27)
InChIKeyGSYOJNZPPQDVAN-UHFFFAOYSA-N
XLogP5.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide (CID 55418573) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide is CCn1c(SC(C)C(=O)NCc2ccccc2Cl)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is GSYOJNZPPQDVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-3-26-18(14-8-10-16(21)11-9-14)24-25-20(26)28-13(2)19(27)23-12-15-6-4-5-7-17(15)22/h4-11,13H,3,12H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 435.38 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 55418573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).