N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H23ClN4O2S — CID 43014872

IUPACN-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1OCc1nnc(SC(C)C(=O)Nc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C25H23ClN4O2S/c1-17-10-6-9-15-22(17)32-16-23-28-29-25(30(23)19-11-4-3-5-12-19)33-18(2)24(31)27-21-14-8-7-13-20(21)26/h3-15,18H,16H2,1-2H3,(H,27,31)
InChIKeyFNQAEXZXHDVHJI-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.93
Rot. Bonds8

About N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43014872) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43014872
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC NameN-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1OCc1nnc(SC(C)C(=O)Nc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C25H23ClN4O2S/c1-17-10-6-9-15-22(17)32-16-23-28-29-25(30(23)19-11-4-3-5-12-19)33-18(2)24(31)27-21-14-8-7-13-20(21)26/h3-15,18H,16H2,1-2H3,(H,27,31)
InChIKeyFNQAEXZXHDVHJI-UHFFFAOYSA-N
XLogP5.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014873
N-cyclohexyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977604
N-(2-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674914
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43884858
3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865814
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 45020890
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
(2R)-2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 51465567
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417
N-(2-chlorophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176616
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
N-(2-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137456

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43014872) is N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccccc1OCc1nnc(SC(C)C(=O)Nc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FNQAEXZXHDVHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-17-10-6-9-15-22(17)32-16-23-28-29-25(30(23)19-11-4-3-5-12-19)33-18(2)24(31)27-21-14-8-7-13-20(21)26/h3-15,18H,16H2,1-2H3,(H,27,31).
What are the key properties of N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 479.01 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43014872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).