ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

C25H25N5O3S — CID 2125041

IUPACethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C
InChIInChI=1S/C25H25N5O3S/c1-5-33-24(32)22-17(4)27-16(3)21(22)20(31)14-34-25-29-28-23(18-10-8-12-26-13-18)30(25)19-11-7-6-9-15(19)2/h6-13,27H,5,14H2,1-4H3
InChIKeyHUKWBRFHUMJYKD-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.73
Rot. Bonds8

About ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2125041) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2125041
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Nameethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C
InChIInChI=1S/C25H25N5O3S/c1-5-33-24(32)22-17(4)27-16(3)21(22)20(31)14-34-25-29-28-23(18-10-8-12-26-13-18)30(25)19-11-7-6-9-15(19)2/h6-13,27H,5,14H2,1-4H3
InChIKeyHUKWBRFHUMJYKD-UHFFFAOYSA-N
XLogP4.73
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2,5-dimethyl-4-[2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 25340047
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
ethyl 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 3899180
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2604312
N-benzyl-N-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35592421
1-(3-bromothiophen-2-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55753908
ethyl 5-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35774150
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16534052
ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1431748

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (CID 2125041) is ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HUKWBRFHUMJYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-5-33-24(32)22-17(4)27-16(3)21(22)20(31)14-34-25-29-28-23(18-10-8-12-26-13-18)30(25)19-11-7-6-9-15(19)2/h6-13,27H,5,14H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2125041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).