N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

C14H13N5O2S — CID 50949271

IUPACN-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C14H13N5O2S/c20-13(16-7-10-2-1-5-15-6-10)12-4-3-11(21-12)8-22-14-17-9-18-19-14/h1-6,9H,7-8H2,(H,16,20)(H,17,18,19)
InChIKeyAFKIIIQPPXOWMW-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.02
Rot. Bonds6

About N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (PubChem CID 50949271) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
PubChem CID50949271
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC NameN-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C14H13N5O2S/c20-13(16-7-10-2-1-5-15-6-10)12-4-3-11(21-12)8-22-14-17-9-18-19-14/h1-6,9H,7-8H2,(H,16,20)(H,17,18,19)
InChIKeyAFKIIIQPPXOWMW-UHFFFAOYSA-N
XLogP2.02
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (CID 50949271) is N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is O=C(NCc1cccnc1)c1ccc(CSc2ncn[nH]2)o1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is AFKIIIQPPXOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c20-13(16-7-10-2-1-5-15-6-10)12-4-3-11(21-12)8-22-14-17-9-18-19-14/h1-6,9H,7-8H2,(H,16,20)(H,17,18,19).
What are the key properties of N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 315.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 50949271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).