ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate

C12H19N3O2S — CID 114123025

IUPACethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C1CCC(SC)C1
InChIInChI=1S/C12H19N3O2S/c1-4-17-12(16)11-14-13-8(2)15(11)9-5-6-10(7-9)18-3/h9-10H,4-7H2,1-3H3
InChIKeyBXDZMAIKXPNBMQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.22
Rot. Bonds4

About ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate (PubChem CID 114123025) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate
PubChem CID114123025
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C1CCC(SC)C1
InChIInChI=1S/C12H19N3O2S/c1-4-17-12(16)11-14-13-8(2)15(11)9-5-6-10(7-9)18-3/h9-10H,4-7H2,1-3H3
InChIKeyBXDZMAIKXPNBMQ-UHFFFAOYSA-N
XLogP2.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-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

ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232841
ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83233788
ethyl 5-methyl-4-(oxan-3-yl)-1,2,4-triazole-3-carboxylate
CID 83232663
ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231515
ethyl 1-(4-methylcyclohexyl)tetrazole-5-carboxylate
CID 79318019
ethyl 1-(4-ethylcyclohexyl)tetrazole-5-carboxylate
CID 79318241
ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231513
ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 106900020
ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79471145
ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate
CID 83231322
ethyl 1-(azetidin-3-yl)imidazole-2-carboxylate
CID 150211347
ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate
CID 79318330

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate (CID 114123025) is ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1C1CCC(SC)C1.
What is the InChIKey of ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is BXDZMAIKXPNBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-17-12(16)11-14-13-8(2)15(11)9-5-6-10(7-9)18-3/h9-10H,4-7H2,1-3H3.
What are the key properties of ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(3-methylsulfanylcyclopentyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 114123025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).