2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C22H28N4OS — CID 7814184

IUPAC2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)c(C)n1C
InChIInChI=1S/C22H28N4OS/c1-14-12-18(15(2)25(14)6)19(27)13-28-21-24-23-20(26(21)7)16-8-10-17(11-9-16)22(3,4)5/h8-12H,13H2,1-7H3
InChIKeyNGQDQXVTTACTNM-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.71
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 7814184) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID7814184
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)c(C)n1C
InChIInChI=1S/C22H28N4OS/c1-14-12-18(15(2)25(14)6)19(27)13-28-21-24-23-20(26(21)7)16-8-10-17(11-9-16)22(3,4)5/h8-12H,13H2,1-7H3
InChIKeyNGQDQXVTTACTNM-UHFFFAOYSA-N
XLogP4.71
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
1-(4-tert-butylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7906213
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2041836
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 5097923
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2048570
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897477
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16608838
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2659707
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 5136879
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31069358
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3911604
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 55376033

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 7814184) is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)c(C)n1C.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is NGQDQXVTTACTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-14-12-18(15(2)25(14)6)19(27)13-28-21-24-23-20(26(21)7)16-8-10-17(11-9-16)22(3,4)5/h8-12H,13H2,1-7H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 396.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 7814184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).