1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H24N4O3S — CID 2507533

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H24N4O3S/c1-6-25-20(15-7-9-16(28-5)10-8-15)23-24-21(25)29-11-17(27)19-12(2)18(14(4)26)13(3)22-19/h7-10,22H,6,11H2,1-5H3
InChIKeyFVFAUPWYYPQUGV-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.10
Rot. Bonds8

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2507533) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2507533
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H24N4O3S/c1-6-25-20(15-7-9-16(28-5)10-8-15)23-24-21(25)29-11-17(27)19-12(2)18(14(4)26)13(3)22-19/h7-10,22H,6,11H2,1-5H3
InChIKeyFVFAUPWYYPQUGV-UHFFFAOYSA-N
XLogP4.10
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41217939
ethyl 5-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2114600
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3923047
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2508391
methyl 5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976035
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
methyl 5-[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41231872
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24671609
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3938343
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2646946
ethyl 5-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2519642

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2507533) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FVFAUPWYYPQUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-6-25-20(15-7-9-16(28-5)10-8-15)23-24-21(25)29-11-17(27)19-12(2)18(14(4)26)13(3)22-19/h7-10,22H,6,11H2,1-5H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 412.52 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2507533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).