2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

C22H22ClFN4O2S — CID 16511597

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C22H22ClFN4O2S/c1-27(12-15-6-8-16(24)9-7-15)21(29)14-31-22-26-25-20(28(22)17-10-11-17)13-30-19-5-3-2-4-18(19)23/h2-9,17H,10-14H2,1H3
InChIKeyBXZKWBWFSXFOIN-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.74
Rot. Bonds9

About 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 16511597) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID16511597
Molecular FormulaC22H22ClFN4O2S
Molecular Weight460.96 g/mol
Exact Mass460.11
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C22H22ClFN4O2S/c1-27(12-15-6-8-16(24)9-7-15)21(29)14-31-22-26-25-20(28(22)17-10-11-17)13-30-19-5-3-2-4-18(19)23/h2-9,17H,10-14H2,1H3
InChIKeyBXZKWBWFSXFOIN-UHFFFAOYSA-N
XLogP4.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 2446043
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CID 1971233
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CID 651530
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CID 4586836
CID 4586836
CID 644998
CID 644998
CID 645439
CID 645439
CID 647490
CID 647490
CID 3170248
CID 3170248
CID 1153811
CID 1153811
CID 2922600
CID 2922600
CID 3181158
CID 3181158
CID 7571332
CID 7571332

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 16511597) is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(F)cc1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is BXZKWBWFSXFOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/c1-27(12-15-6-8-16(24)9-7-15)21(29)14-31-22-26-25-20(28(22)17-10-11-17)13-30-19-5-3-2-4-18(19)23/h2-9,17H,10-14H2,1H3.
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 460.96 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 16511597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).