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

C20H19ClF2N4O2S — CID 4502665

IUPACN-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H19ClF2N4O2S/c1-2-27-18(14-5-9-16(10-6-14)29-19(22)23)25-26-20(27)30-12-17(28)24-11-13-3-7-15(21)8-4-13/h3-10,19H,2,11-12H2,1H3,(H,24,28)
InChIKeyBAXCCJXYDGWFHH-UHFFFAOYSA-N
MW452.91 g/mol
LogP4.63
Rot. Bonds9

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

N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4502665) has the molecular formula C20H19ClF2N4O2S and a molecular weight of 452.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4502665
Molecular FormulaC20H19ClF2N4O2S
Molecular Weight452.91 g/mol
Exact Mass452.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H19ClF2N4O2S/c1-2-27-18(14-5-9-16(10-6-14)29-19(22)23)25-26-20(27)30-12-17(28)24-11-13-3-7-15(21)8-4-13/h3-10,19H,2,11-12H2,1H3,(H,24,28)
InChIKeyBAXCCJXYDGWFHH-UHFFFAOYSA-N
XLogP4.63
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4502665) is N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BAXCCJXYDGWFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2S/c1-2-27-18(14-5-9-16(10-6-14)29-19(22)23)25-26-20(27)30-12-17(28)24-11-13-3-7-15(21)8-4-13/h3-10,19H,2,11-12H2,1H3,(H,24,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.91 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[5-[4-(difluoromethoxy)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4502665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).