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

C16H18ClN5O3S — CID 4665228

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C16H18ClN5O3S/c1-18-15(24)19-14(23)9-26-16-21-20-13(22(16)10-6-7-10)8-25-12-5-3-2-4-11(12)17/h2-5,10H,6-9H2,1H3,(H2,18,19,23,24)
InChIKeyJNUIEVJWJDBBHU-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.39
Rot. Bonds7

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

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide (PubChem CID 4665228) has the molecular formula C16H18ClN5O3S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
PubChem CID4665228
Molecular FormulaC16H18ClN5O3S
Molecular Weight395.87 g/mol
Exact Mass395.08
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C16H18ClN5O3S/c1-18-15(24)19-14(23)9-26-16-21-20-13(22(16)10-6-7-10)8-25-12-5-3-2-4-11(12)17/h2-5,10H,6-9H2,1H3,(H2,18,19,23,24)
InChIKeyJNUIEVJWJDBBHU-UHFFFAOYSA-N
XLogP2.39
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4790297
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-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-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7360271
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]-1-pyrrolidin-1-ylethanone
CID 7755114
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-(3-methylsulfanylphenyl)acetamide
CID 16511630
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 29386468
N-benzyl-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 16511618

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide (CID 4665228) is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
The InChIKey is JNUIEVJWJDBBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3S/c1-18-15(24)19-14(23)9-26-16-21-20-13(22(16)10-6-7-10)8-25-12-5-3-2-4-11(12)17/h2-5,10H,6-9H2,1H3,(H2,18,19,23,24).
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide has a molecular weight of 395.87 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(methylcarbamoyl)acetamide is sourced from PubChem (CID 4665228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).