2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

C22H20ClN5O2S2 — CID 29386468

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C22H20ClN5O2S2/c23-16-5-1-3-7-18(16)30-13-20-26-27-22(28(20)15-9-10-15)32-14-21(29)25-17-6-2-4-8-19(17)31-12-11-24/h1-8,15H,9-10,12-14H2,(H,25,29)
InChIKeyXZJBDLFXCBDSLP-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.19
Rot. Bonds10

About 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (PubChem CID 29386468) has the molecular formula C22H20ClN5O2S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
PubChem CID29386468
Molecular FormulaC22H20ClN5O2S2
Molecular Weight486.02 g/mol
Exact Mass485.07
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C22H20ClN5O2S2/c23-16-5-1-3-7-18(16)30-13-20-26-27-22(28(20)15-9-10-15)32-14-21(29)25-17-6-2-4-8-19(17)31-12-11-24/h1-8,15H,9-10,12-14H2,(H,25,29)
InChIKeyXZJBDLFXCBDSLP-UHFFFAOYSA-N
XLogP5.19
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 3942108
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7755014
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 42979257
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4665228
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7360271
methyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 7360268
N-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7755029
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 5174787
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16511630
2-(2-chlorophenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7816078
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7755114
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pentanedinitrile
CID 26486963

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (CID 29386468) is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is N#CCSc1ccccc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The InChIKey is XZJBDLFXCBDSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S2/c23-16-5-1-3-7-18(16)30-13-20-26-27-22(28(20)15-9-10-15)32-14-21(29)25-17-6-2-4-8-19(17)31-12-11-24/h1-8,15H,9-10,12-14H2,(H,25,29).
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide has a molecular weight of 486.02 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-(cyanomethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 29386468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).