N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C22H26N4O5S — CID 3658102

IUPACN-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CO)c2nnc(SCCOc3ccccc3OC)n2C)cc1
InChIInChI=1S/C22H26N4O5S/c1-26-20(17(14-27)23-21(28)15-8-10-16(29-2)11-9-15)24-25-22(26)32-13-12-31-19-7-5-4-6-18(19)30-3/h4-11,17,27H,12-14H2,1-3H3,(H,23,28)
InChIKeyQAUKYMCXXOFLSQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.47
Rot. Bonds11

About N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 3658102) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
PubChem CID3658102
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CO)c2nnc(SCCOc3ccccc3OC)n2C)cc1
InChIInChI=1S/C22H26N4O5S/c1-26-20(17(14-27)23-21(28)15-8-10-16(29-2)11-9-15)24-25-22(26)32-13-12-31-19-7-5-4-6-18(19)30-3/h4-11,17,27H,12-14H2,1-3H3,(H,23,28)
InChIKeyQAUKYMCXXOFLSQ-UHFFFAOYSA-N
XLogP2.47
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 1252255
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 1252256
N-[1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 5187360
N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124550043
N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124551651
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2224054
4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 45184325
N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide
CID 42482783
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 45167412
N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 40932595
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2966450

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 3658102) is N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(CO)c2nnc(SCCOc3ccccc3OC)n2C)cc1.
What is the InChIKey of N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is QAUKYMCXXOFLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-26-20(17(14-27)23-21(28)15-8-10-16(29-2)11-9-15)24-25-22(26)32-13-12-31-19-7-5-4-6-18(19)30-3/h4-11,17,27H,12-14H2,1-3H3,(H,23,28).
What are the key properties of N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 458.54 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 3658102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).