(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C19H22N4OS — CID 7894557

IUPAC(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nnc(S[C@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)n1C
InChIInChI=1S/C19H22N4OS/c1-12-11-17(13(2)23(12)16-9-7-6-8-10-16)18(24)14(3)25-19-21-20-15(4)22(19)5/h6-11,14H,1-5H3/t14-/m1/s1
InChIKeyKNIXHVGSTRMTBX-CQSZACIVSA-N
MW354.48 g/mol
LogP3.89
Rot. Bonds5

About (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7894557) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7894557
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nnc(S[C@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)n1C
InChIInChI=1S/C19H22N4OS/c1-12-11-17(13(2)23(12)16-9-7-6-8-10-16)18(24)14(3)25-19-21-20-15(4)22(19)5/h6-11,14H,1-5H3/t14-/m1/s1
InChIKeyKNIXHVGSTRMTBX-CQSZACIVSA-N
XLogP3.89
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7894553
(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7865453
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 40972490
(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2107268
(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7262622
(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 7634002
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656714
(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 864861
(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941
3-[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 25418157
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3904300

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7894557) is (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cc1nnc(S[C@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)n1C.
What is the InChIKey of (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is KNIXHVGSTRMTBX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-12-11-17(13(2)23(12)16-9-7-6-8-10-16)18(24)14(3)25-19-21-20-15(4)22(19)5/h6-11,14H,1-5H3/t14-/m1/s1.
What are the key properties of (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 354.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7894557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).