N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C25H25N5O3S — CID 83285372

IUPACN-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOCCNC(=O)c1ccccc1CSc1nnc(-c2cccnc2)n1-c1ccccc1OC
InChIInChI=1S/C25H25N5O3S/c1-32-15-14-27-24(31)20-10-4-3-8-19(20)17-34-25-29-28-23(18-9-7-13-26-16-18)30(25)21-11-5-6-12-22(21)33-2/h3-13,16H,14-15,17H2,1-2H3,(H,27,31)
InChIKeyVKVBRQODKOLESE-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.01
Rot. Bonds10

About N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83285372) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID83285372
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC NameN-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOCCNC(=O)c1ccccc1CSc1nnc(-c2cccnc2)n1-c1ccccc1OC
InChIInChI=1S/C25H25N5O3S/c1-32-15-14-27-24(31)20-10-4-3-8-19(20)17-34-25-29-28-23(18-9-7-13-26-16-18)30(25)21-11-5-6-12-22(21)33-2/h3-13,16H,14-15,17H2,1-2H3,(H,27,31)
InChIKeyVKVBRQODKOLESE-UHFFFAOYSA-N
XLogP4.01
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275530
[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285368
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5040305
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4666674
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83288472
methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1431748
1-[4-methoxy-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 4023922
3-[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 55384332
1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 90366811
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 46134599
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 83275085
N-[2-(2-methoxyphenyl)ethyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18201531

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83285372) is N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COCCNC(=O)c1ccccc1CSc1nnc(-c2cccnc2)n1-c1ccccc1OC.
What is the InChIKey of N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is VKVBRQODKOLESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-32-15-14-27-24(31)20-10-4-3-8-19(20)17-34-25-29-28-23(18-9-7-13-26-16-18)30(25)21-11-5-6-12-22(21)33-2/h3-13,16H,14-15,17H2,1-2H3,(H,27,31).
What are the key properties of N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 475.57 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83285372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).