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

C12H16N4O3S — CID 895359

IUPACmethyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N
InChIInChI=1S/C12H16N4O3S/c1-3-4-10-14-15-12(16(10)13)20-7-8-5-6-9(19-8)11(17)18-2/h5-6H,3-4,7,13H2,1-2H3
InChIKeyYJWWSBGJWJNWKU-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.62
Rot. Bonds6

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

methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 895359) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID895359
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Namemethyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N
InChIInChI=1S/C12H16N4O3S/c1-3-4-10-14-15-12(16(10)13)20-7-8-5-6-9(19-8)11(17)18-2/h5-6H,3-4,7,13H2,1-2H3
InChIKeyYJWWSBGJWJNWKU-UHFFFAOYSA-N
XLogP1.62
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 5-{[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
CID 2669729
Ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741342
methyl 5-{[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
CID 741349
ethyl 5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}furan-2-carboxylate
CID 740366
methyl 5-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
CID 741345
methyl 5-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate
CID 741348
5-(4-Amino-5-ethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-furan-2-carboxylic acid methyl ester
CID 6603342
Ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741344
methyl 5-{[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate
CID 741347
methyl 5-{[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate
CID 645352
Methyl 5-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 2551726
Methyl 5-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7398046

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 895359) is methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is CCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N.
What is the InChIKey of methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is YJWWSBGJWJNWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-3-4-10-14-15-12(16(10)13)20-7-8-5-6-9(19-8)11(17)18-2/h5-6H,3-4,7,13H2,1-2H3.
What are the key properties of methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 895359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).