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

C18H17ClN4O2S — CID 55493849

IUPAC2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(Sc2nncn2C)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-12(25-15-5-3-4-13(19)10-15)17(24)21-14-6-8-16(9-7-14)26-18-22-20-11-23(18)2/h3-12H,1-2H3,(H,21,24)
InChIKeyZUFQUTSWOXUXQR-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.03
Rot. Bonds6

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

2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide (PubChem CID 55493849) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
PubChem CID55493849
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(Sc2nncn2C)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-12(25-15-5-3-4-13(19)10-15)17(24)21-14-6-8-16(9-7-14)26-18-22-20-11-23(18)2/h3-12H,1-2H3,(H,21,24)
InChIKeyZUFQUTSWOXUXQR-UHFFFAOYSA-N
XLogP4.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 897721
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
2-(3-chlorophenoxy)-N-[4-(hydroxymethyl)phenyl]propanamide
CID 64794507
(2S)-2-(3-chlorophenoxy)-N-(4-ethylphenyl)propanamide
CID 966199
2-(2,4-dichlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 55473094
2-(4-chlorophenoxy)-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
CID 55473008
2-(3-chlorophenoxy)-N-[4-(thiadiazol-4-yl)phenyl]propanamide
CID 55984940
(2R)-2-(3-chlorophenoxy)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 874230
2-(3-chlorophenoxy)-N-(3-methylsulfanylphenyl)propanamide
CID 11839697
(2S)-2-(3-chlorophenoxy)-N-(3-iodophenyl)propanamide
CID 1313423
N-(3-acetylphenyl)-2-(3-chlorophenoxy)propanamide
CID 2931462
(2S)-2-(3-chlorophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 1008579

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide (CID 55493849) is 2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide is CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(Sc2nncn2C)cc1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?
The InChIKey is ZUFQUTSWOXUXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-12(25-15-5-3-4-13(19)10-15)17(24)21-14-6-8-16(9-7-14)26-18-22-20-11-23(18)2/h3-12H,1-2H3,(H,21,24).
What are the key properties of 2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?
2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide has a molecular weight of 388.88 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide is sourced from PubChem (CID 55493849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).