methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

C24H29N3O3S — CID 2413034

IUPACmethyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)o1
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)17-11-9-16(10-12-17)21-25-26-23(27(21)18-7-5-6-8-18)31-15-19-13-14-20(30-19)22(28)29-4/h9-14,18H,5-8,15H2,1-4H3
InChIKeyKMMFHNANPIJNES-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.03
Rot. Bonds6

About methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 2413034) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID2413034
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Namemethyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)o1
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)17-11-9-16(10-12-17)21-25-26-23(27(21)18-7-5-6-8-18)31-15-19-13-14-20(30-19)22(28)29-4/h9-14,18H,5-8,15H2,1-4H3
InChIKeyKMMFHNANPIJNES-UHFFFAOYSA-N
XLogP6.03
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 38668655
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2694577
tert-butyl 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7546044
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 3452483
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2403375
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4650329
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4243171
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 4309002
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4241114
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 28581449
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3572999
ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 3483376

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 2413034) is methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)o1.
What is the InChIKey of methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is KMMFHNANPIJNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-24(2,3)17-11-9-16(10-12-17)21-25-26-23(27(21)18-7-5-6-8-18)31-15-19-13-14-20(30-19)22(28)29-4/h9-14,18H,5-8,15H2,1-4H3.
What are the key properties of methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2413034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).