2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

C25H26N4OS — CID 4540672

IUPAC2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccccc1-n1c(SCC(=O)c2ccc[nH]2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H26N4OS/c1-17-8-5-6-10-21(17)29-23(18-11-13-19(14-12-18)25(2,3)4)27-28-24(29)31-16-22(30)20-9-7-15-26-20/h5-15,26H,16H2,1-4H3
InChIKeyIMTFGEUKMPZSCP-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.84
Rot. Bonds6

About 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 4540672) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID4540672
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccccc1-n1c(SCC(=O)c2ccc[nH]2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H26N4OS/c1-17-8-5-6-10-21(17)29-23(18-11-13-19(14-12-18)25(2,3)4)27-28-24(29)31-16-22(30)20-9-7-15-26-20/h5-15,26H,16H2,1-4H3
InChIKeyIMTFGEUKMPZSCP-UHFFFAOYSA-N
XLogP5.84
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butylcarbamoyl)-2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4990053
2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2417780
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2085668
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395894
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31118659
1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536255
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
CID 3887356
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
N-carbamoyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2691093
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 112782285

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 4540672) is 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is Cc1ccccc1-n1c(SCC(=O)c2ccc[nH]2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is IMTFGEUKMPZSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-17-8-5-6-10-21(17)29-23(18-11-13-19(14-12-18)25(2,3)4)27-28-24(29)31-16-22(30)20-9-7-15-26-20/h5-15,26H,16H2,1-4H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 430.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 4540672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).