2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide

C27H27N5O3S — CID 45010340

IUPAC2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
SMILESCCC(Sc1nnc(CC(=O)Nc2ccc(OC)cc2)n1-c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H27N5O3S/c1-3-23(26(34)29-19-10-6-4-7-11-19)36-27-31-30-24(32(27)21-12-8-5-9-13-21)18-25(33)28-20-14-16-22(35-2)17-15-20/h4-17,23H,3,18H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyUPWZQBIDZWSKTA-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.97
Rot. Bonds10

About 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide

2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide (PubChem CID 45010340) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide.

Molecular Properties

Compound Name2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
PubChem CID45010340
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
SMILESCCC(Sc1nnc(CC(=O)Nc2ccc(OC)cc2)n1-c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H27N5O3S/c1-3-23(26(34)29-19-10-6-4-7-11-19)36-27-31-30-24(32(27)21-12-8-5-9-13-21)18-25(33)28-20-14-16-22(35-2)17-15-20/h4-17,23H,3,18H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyUPWZQBIDZWSKTA-UHFFFAOYSA-N
XLogP4.97
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013068
N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013069
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17136910
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
N-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014873
N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458300
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43883965
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 21013527
(2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41111041
N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013055
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4150332
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide?
The IUPAC name of 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide (CID 45010340) is 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide.
What is the SMILES notation for 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide?
The canonical SMILES for 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide is CCC(Sc1nnc(CC(=O)Nc2ccc(OC)cc2)n1-c1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide?
The InChIKey is UPWZQBIDZWSKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-3-23(26(34)29-19-10-6-4-7-11-19)36-27-31-30-24(32(27)21-12-8-5-9-13-21)18-25(33)28-20-14-16-22(35-2)17-15-20/h4-17,23H,3,18H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide?
2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide has a molecular weight of 501.61 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide is sourced from PubChem (CID 45010340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).