N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H27N5O2S — CID 3357208

IUPACN-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C26H27N5O2S/c1-4-18(2)22-9-5-6-10-23(22)28-24(32)17-34-26-30-29-25(19-8-7-15-27-16-19)31(26)20-11-13-21(33-3)14-12-20/h5-16,18H,4,17H2,1-3H3,(H,28,32)
InChIKeyMGOXJUNPCUBVOP-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.58
Rot. Bonds9

About N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3357208) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3357208
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C26H27N5O2S/c1-4-18(2)22-9-5-6-10-23(22)28-24(32)17-34-26-30-29-25(19-8-7-15-27-16-19)31(26)20-11-13-21(33-3)14-12-20/h5-16,18H,4,17H2,1-3H3,(H,28,32)
InChIKeyMGOXJUNPCUBVOP-UHFFFAOYSA-N
XLogP5.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3890080
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4534852
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3952151
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916443
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813603
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3144783
4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 4596866
N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3821542
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
N-(2-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4017147
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2045890

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3357208) is N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(OC)cc1.
What is the InChIKey of N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MGOXJUNPCUBVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-4-18(2)22-9-5-6-10-23(22)28-24(32)17-34-26-30-29-25(19-8-7-15-27-16-19)31(26)20-11-13-21(33-3)14-12-20/h5-16,18H,4,17H2,1-3H3,(H,28,32).
What are the key properties of N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 473.60 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3357208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).