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

C11H15ClN4O3S — CID 6603342

IUPACmethyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride
SMILESCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N.Cl
InChIInChI=1S/C11H14N4O3S.ClH/c1-3-9-13-14-11(15(9)12)19-6-7-4-5-8(18-7)10(16)17-2;/h4-5H,3,6,12H2,1-2H3;1H
InChIKeyVDMFTAITIUBHHO-UHFFFAOYSA-N
MW318.79 g/mol
LogP1.65
Rot. Bonds5

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

methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride (PubChem CID 6603342) has the molecular formula C11H15ClN4O3S and a molecular weight of 318.79 g/mol. Its IUPAC name is methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride
PubChem CID6603342
Molecular FormulaC11H15ClN4O3S
Molecular Weight318.79 g/mol
Exact Mass318.06
IUPAC Namemethyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride
SMILESCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N.Cl
InChIInChI=1S/C11H14N4O3S.ClH/c1-3-9-13-14-11(15(9)12)19-6-7-4-5-8(18-7)10(16)17-2;/h4-5H,3,6,12H2,1-2H3;1H
InChIKeyVDMFTAITIUBHHO-UHFFFAOYSA-N
XLogP1.65
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride (CID 6603342) is methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride is CCc1nnc(SCc2ccc(C(=O)OC)o2)n1N.Cl.
What is the InChIKey of methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride?
The InChIKey is VDMFTAITIUBHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S.ClH/c1-3-9-13-14-11(15(9)12)19-6-7-4-5-8(18-7)10(16)17-2;/h4-5H,3,6,12H2,1-2H3;1H.
What are the key properties of methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride?
methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride has a molecular weight of 318.79 g/mol, XLogP of 1.65, 5 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-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate;hydrochloride is sourced from PubChem (CID 6603342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).