N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide

C19H16N6O2S — CID 30836871

IUPACN-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1nnn(-c2ccccc2)c1CSc1ncccn1
InChIInChI=1S/C19H16N6O2S/c26-18(22-12-15-8-4-11-27-15)17-16(13-28-19-20-9-5-10-21-19)25(24-23-17)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,22,26)
InChIKeyIXSKZHNGAJVANK-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.87
Rot. Bonds7

About N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide

N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 30836871) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
PubChem CID30836871
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC NameN-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1nnn(-c2ccccc2)c1CSc1ncccn1
InChIInChI=1S/C19H16N6O2S/c26-18(22-12-15-8-4-11-27-15)17-16(13-28-19-20-9-5-10-21-19)25(24-23-17)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,22,26)
InChIKeyIXSKZHNGAJVANK-UHFFFAOYSA-N
XLogP2.87
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide (CID 30836871) is N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide is O=C(NCc1ccco1)c1nnn(-c2ccccc2)c1CSc1ncccn1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is IXSKZHNGAJVANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c26-18(22-12-15-8-4-11-27-15)17-16(13-28-19-20-9-5-10-21-19)25(24-23-17)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,22,26).
What are the key properties of N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 30836871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).