ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate

C24H23N5O2S — CID 38079643

IUPACethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nnc(-c3cccnc3)n2C2CC2)nc2ccccc2c1C
InChIInChI=1S/C24H23N5O2S/c1-3-31-23(30)21-15(2)18-8-4-5-9-19(18)26-20(21)14-32-24-28-27-22(29(24)17-10-11-17)16-7-6-12-25-13-16/h4-9,12-13,17H,3,10-11,14H2,1-2H3
InChIKeyVYKMMLOSRZQJAR-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.00
Rot. Bonds7

About ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate

ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate (PubChem CID 38079643) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
PubChem CID38079643
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Nameethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nnc(-c3cccnc3)n2C2CC2)nc2ccccc2c1C
InChIInChI=1S/C24H23N5O2S/c1-3-31-23(30)21-15(2)18-8-4-5-9-19(18)26-20(21)14-32-24-28-27-22(29(24)17-10-11-17)16-7-6-12-25-13-16/h4-9,12-13,17H,3,10-11,14H2,1-2H3
InChIKeyVYKMMLOSRZQJAR-UHFFFAOYSA-N
XLogP5.00
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42989715
3-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline
CID 8918013
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8571128
ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42104934
ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 30153795
methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
CID 98436682
N-[4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 24671045
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41133986
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8917724
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate (CID 38079643) is ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CSc2nnc(-c3cccnc3)n2C2CC2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is VYKMMLOSRZQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-3-31-23(30)21-15(2)18-8-4-5-9-19(18)26-20(21)14-32-24-28-27-22(29(24)17-10-11-17)16-7-6-12-25-13-16/h4-9,12-13,17H,3,10-11,14H2,1-2H3.
What are the key properties of ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 445.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 38079643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).