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

C13H18N4O3S — CID 63313612

IUPACmethyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C13H18N4O3S/c1-8(2)17-10(6-14)15-16-13(17)21-7-9-4-5-20-11(9)12(18)19-3/h4-5,8H,6-7,14H2,1-3H3
InChIKeyWCMXCRSBIPQIEX-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.99
Rot. Bonds6

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

methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 63313612) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID63313612
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Namemethyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C13H18N4O3S/c1-8(2)17-10(6-14)15-16-13(17)21-7-9-4-5-20-11(9)12(18)19-3/h4-5,8H,6-7,14H2,1-3H3
InChIKeyWCMXCRSBIPQIEX-UHFFFAOYSA-N
XLogP1.99
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 63313612) is methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1nnc(CN)n1C(C)C.
What is the InChIKey of methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is WCMXCRSBIPQIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8(2)17-10(6-14)15-16-13(17)21-7-9-4-5-20-11(9)12(18)19-3/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 63313612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).