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

C26H27N5OS — CID 3890080

IUPACN-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1
InChIInChI=1S/C26H27N5OS/c1-4-19(3)22-9-5-6-10-23(22)28-24(32)17-33-26-30-29-25(20-8-7-15-27-16-20)31(26)21-13-11-18(2)12-14-21/h5-16,19H,4,17H2,1-3H3,(H,28,32)
InChIKeyNXCJRUATAGKNMR-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.88
Rot. Bonds8

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

N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3890080) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3890080
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC NameN-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1
InChIInChI=1S/C26H27N5OS/c1-4-19(3)22-9-5-6-10-23(22)28-24(32)17-33-26-30-29-25(20-8-7-15-27-16-20)31(26)21-13-11-18(2)12-14-21/h5-16,19H,4,17H2,1-3H3,(H,28,32)
InChIKeyNXCJRUATAGKNMR-UHFFFAOYSA-N
XLogP5.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3357208
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916443
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2044535
N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4223657
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2536368
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 51135523
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
N-(3,4-dimethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5113121
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3144783
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 66522050

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3890080) is N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-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-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1.
What is the InChIKey of N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NXCJRUATAGKNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-4-19(3)22-9-5-6-10-23(22)28-24(32)17-33-26-30-29-25(20-8-7-15-27-16-20)31(26)21-13-11-18(2)12-14-21/h5-16,19H,4,17H2,1-3H3,(H,28,32).
What are the key properties of N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.60 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3890080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).