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

C23H25ClN4O2S — CID 16511618

IUPACN-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C23H25ClN4O2S/c1-2-27(14-17-8-4-3-5-9-17)22(29)16-31-23-26-25-21(28(23)18-12-13-18)15-30-20-11-7-6-10-19(20)24/h3-11,18H,2,12-16H2,1H3
InChIKeyCBIAINJQARGERK-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.99
Rot. Bonds10

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

N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 16511618) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
PubChem CID16511618
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC NameN-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C23H25ClN4O2S/c1-2-27(14-17-8-4-3-5-9-17)22(29)16-31-23-26-25-21(28(23)18-12-13-18)15-30-20-11-7-6-10-19(20)24/h3-11,18H,2,12-16H2,1H3
InChIKeyCBIAINJQARGERK-UHFFFAOYSA-N
XLogP4.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide with MolForge

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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]-1-pyrrolidin-1-ylethanone
CID 7755114
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-[(2S)-3-methylbutan-2-yl]acetamide
CID 7755014
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
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41254608
N-benzyl-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30395921
3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7360289
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,N-di(propan-2-yl)propanamide
CID 55420325

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (CID 16511618) is N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1.
What is the InChIKey of N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is CBIAINJQARGERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-2-27(14-17-8-4-3-5-9-17)22(29)16-31-23-26-25-21(28(23)18-12-13-18)15-30-20-11-7-6-10-19(20)24/h3-11,18H,2,12-16H2,1H3.
What are the key properties of N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 457.00 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 16511618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).