methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

C12H14N4O3S — CID 38668655

IUPACmethyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(N)n2C2CC2)o1
InChIInChI=1S/C12H14N4O3S/c1-18-10(17)9-5-4-8(19-9)6-20-12-15-14-11(13)16(12)7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H2,13,14)
InChIKeyPTMLLSRWJRRBSP-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.87
Rot. Bonds5

About methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 38668655) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID38668655
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Namemethyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(N)n2C2CC2)o1
InChIInChI=1S/C12H14N4O3S/c1-18-10(17)9-5-4-8(19-9)6-20-12-15-14-11(13)16(12)7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H2,13,14)
InChIKeyPTMLLSRWJRRBSP-UHFFFAOYSA-N
XLogP1.87
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

methyl 5-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 2413034
5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63314775
methyl 5-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7413654
methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
CID 60564184
methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
methyl 5-[(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7488115
methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 22587207
methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7870643
methyl 5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 40567749
methyl 5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 8018645
methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7207283
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 38668655) is methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(N)n2C2CC2)o1.
What is the InChIKey of methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is PTMLLSRWJRRBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-18-10(17)9-5-4-8(19-9)6-20-12-15-14-11(13)16(12)7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H2,13,14).
What are the key properties of methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 38668655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).