2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone

C23H28N4OS — CID 8724150

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
SMILESCCn1c(SCC(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)nnc1C1CC1
InChIInChI=1S/C23H28N4OS/c1-5-26-22(19-11-12-19)24-25-23(26)29-14-21(28)20-13-15(2)27(17(20)4)16(3)18-9-7-6-8-10-18/h6-10,13,16,19H,5,11-12,14H2,1-4H3/t16-/m1/s1
InChIKeyMDKQZRQSMORABS-MRXNPFEDSA-N
MW408.57 g/mol
LogP5.18
Rot. Bonds8

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone (PubChem CID 8724150) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
PubChem CID8724150
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
SMILESCCn1c(SCC(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)nnc1C1CC1
InChIInChI=1S/C23H28N4OS/c1-5-26-22(19-11-12-19)24-25-23(26)29-14-21(28)20-13-15(2)27(17(20)4)16(3)18-9-7-6-8-10-18/h6-10,13,16,19H,5,11-12,14H2,1-4H3/t16-/m1/s1
InChIKeyMDKQZRQSMORABS-MRXNPFEDSA-N
XLogP5.18
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 8724149
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone
CID 42988296
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8724171
1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43033449
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 41183272
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866515
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 46613724
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 46825680
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8786910
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 30665324
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-iodophenyl)ethanone
CID 8724208

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone (CID 8724150) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone is CCn1c(SCC(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone?
The InChIKey is MDKQZRQSMORABS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-5-26-22(19-11-12-19)24-25-23(26)29-14-21(28)20-13-15(2)27(17(20)4)16(3)18-9-7-6-8-10-18/h6-10,13,16,19H,5,11-12,14H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone has a molecular weight of 408.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 8724150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).