ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate

C23H30N6O3S2 — CID 21013544

IUPACethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(CC)Sc1nnc(CSc2ccc(C)cc2)n1CC
InChIInChI=1S/C23H30N6O3S2/c1-6-18(21(30)25-20-17(13-24-28(20)5)22(31)32-8-3)34-23-27-26-19(29(23)7-2)14-33-16-11-9-15(4)10-12-16/h9-13,18H,6-8,14H2,1-5H3,(H,25,30)
InChIKeyOYPQDYBTWBLBGW-UHFFFAOYSA-N
MW502.67 g/mol
LogP4.32
Rot. Bonds11

About ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate

ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate (PubChem CID 21013544) has the molecular formula C23H30N6O3S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate
PubChem CID21013544
Molecular FormulaC23H30N6O3S2
Molecular Weight502.67 g/mol
Exact Mass502.18
IUPAC Nameethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(CC)Sc1nnc(CSc2ccc(C)cc2)n1CC
InChIInChI=1S/C23H30N6O3S2/c1-6-18(21(30)25-20-17(13-24-28(20)5)22(31)32-8-3)34-23-27-26-19(29(23)7-2)14-33-16-11-9-15(4)10-12-16/h9-13,18H,6-8,14H2,1-5H3,(H,25,30)
InChIKeyOYPQDYBTWBLBGW-UHFFFAOYSA-N
XLogP4.32
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate 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

2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 21013527
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 21013519
N-(4-cyano-1-methylpyrazol-5-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013787
N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013571
ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013467
2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 21013316
N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013807
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013320
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013333
diethyl 5-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 21013443
ethyl 1-methyl-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]pyrazole-4-carboxylate
CID 136685012
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013550

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate (CID 21013544) is ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)C(CC)Sc1nnc(CSc2ccc(C)cc2)n1CC.
What is the InChIKey of ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate?
The InChIKey is OYPQDYBTWBLBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S2/c1-6-18(21(30)25-20-17(13-24-28(20)5)22(31)32-8-3)34-23-27-26-19(29(23)7-2)14-33-16-11-9-15(4)10-12-16/h9-13,18H,6-8,14H2,1-5H3,(H,25,30).
What are the key properties of ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate has a molecular weight of 502.67 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 21013544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).