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

C26H25ClN4O2S — CID 43884859

IUPAC2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)Sc2nnc(C(C)Oc3ccccc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C26H25ClN4O2S/c1-17-10-9-11-20(16-17)28-25(32)19(3)34-26-30-29-24(31(26)21-12-5-4-6-13-21)18(2)33-23-15-8-7-14-22(23)27/h4-16,18-19H,1-3H3,(H,28,32)
InChIKeyWLWPSTJBJFPFJL-UHFFFAOYSA-N
MW493.03 g/mol
LogP6.49
Rot. Bonds8

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

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 43884859) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
PubChem CID43884859
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC Name2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)Sc2nnc(C(C)Oc3ccccc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C26H25ClN4O2S/c1-17-10-9-11-20(16-17)28-25(32)19(3)34-26-30-29-24(31(26)21-12-5-4-6-13-21)18(2)33-23-15-8-7-14-22(23)27/h4-16,18-19H,1-3H3,(H,28,32)
InChIKeyWLWPSTJBJFPFJL-UHFFFAOYSA-N
XLogP6.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43884858
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43869373
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 43884888
N-(3-acetamidophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884518
N-(3-acetamidophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43885049
3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43884829
N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43883991
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43883965
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 43884974
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884885
N-(2,4-difluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867651
4-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43884828

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The IUPAC name of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide (CID 43884859) is 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)C(C)Sc2nnc(C(C)Oc3ccccc3Cl)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
The InChIKey is WLWPSTJBJFPFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-17-10-9-11-20(16-17)28-25(32)19(3)34-26-30-29-24(31(26)21-12-5-4-6-13-21)18(2)33-23-15-8-7-14-22(23)27/h4-16,18-19H,1-3H3,(H,28,32).
What are the key properties of 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide?
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 493.03 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 43884859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).