N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide

C23H25ClN4O2S — CID 85481898

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
SMILESCC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-16(22(29)27(2)14-15-30-20-12-10-18(24)11-13-20)31-23-26-25-21(17-8-9-17)28(23)19-6-4-3-5-7-19/h3-7,10-13,16-17H,8-9,14-15H2,1-2H3
InChIKeyRJUPXXPMBNEXHF-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.82
Rot. Bonds9

About N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide

N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide (PubChem CID 85481898) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
PubChem CID85481898
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
SMILESCC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-16(22(29)27(2)14-15-30-20-12-10-18(24)11-13-20)31-23-26-25-21(17-8-9-17)28(23)19-6-4-3-5-7-19/h3-7,10-13,16-17H,8-9,14-15H2,1-2H3
InChIKeyRJUPXXPMBNEXHF-UHFFFAOYSA-N
XLogP4.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide with MolForge

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Related Compounds

2-({5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-4H-1,2,4-triazol-3-yl}thio)-N-(3-fluorophenyl)acetamide
CID 2221437
({2-[4-Ethyl-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 3149074
2-[5-(4-Chloro-3-methyl-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid
CID 3168527
2-[4-(2-Ethoxy-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653234
({2-[5-(4-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 655393
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942
2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666191
2-{[4-(4-ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}-N,N-diethylacetamide
CID 977454
N-(2-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1131999
N-(2-chlorophenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1157472
2-[4-Allyl-5-(4-chloro-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-sulfamoyl-phenyl)-acetamide
CID 1844870
4-[2-[[5-[(4-Chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2107624

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide (CID 85481898) is N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide is CC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide?
The InChIKey is RJUPXXPMBNEXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-16(22(29)27(2)14-15-30-20-12-10-18(24)11-13-20)31-23-26-25-21(17-8-9-17)28(23)19-6-4-3-5-7-19/h3-7,10-13,16-17H,8-9,14-15H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide?
N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide has a molecular weight of 457.00 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 85481898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).