N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

C13H16N4O4S — CID 133121555

IUPACN-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESCO[C@@H]1COC[C@H]1NC(=O)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C13H16N4O4S/c1-19-11-5-20-4-9(11)16-12(18)10-3-2-8(21-10)6-22-13-14-7-15-17-13/h2-3,7,9,11H,4-6H2,1H3,(H,16,18)(H,14,15,17)/t9-,11-/m1/s1
InChIKeyQAQBYAODVFQFPU-MWLCHTKSSA-N
MW324.36 g/mol
LogP0.83
Rot. Bonds6

About N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (PubChem CID 133121555) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
PubChem CID133121555
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESCO[C@@H]1COC[C@H]1NC(=O)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C13H16N4O4S/c1-19-11-5-20-4-9(11)16-12(18)10-3-2-8(21-10)6-22-13-14-7-15-17-13/h2-3,7,9,11H,4-6H2,1H3,(H,16,18)(H,14,15,17)/t9-,11-/m1/s1
InChIKeyQAQBYAODVFQFPU-MWLCHTKSSA-N
XLogP0.83
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (CID 133121555) is N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is CO[C@@H]1COC[C@H]1NC(=O)c1ccc(CSc2ncn[nH]2)o1.
What is the InChIKey of N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is QAQBYAODVFQFPU-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-19-11-5-20-4-9(11)16-12(18)10-3-2-8(21-10)6-22-13-14-7-15-17-13/h2-3,7,9,11H,4-6H2,1H3,(H,16,18)(H,14,15,17)/t9-,11-/m1/s1.
What are the key properties of N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 324.36 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 133121555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).