4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C12H10N4OS — CID 758295

IUPAC4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1Cc1ccco1
InChIInChI=1S/C12H10N4OS/c18-12-15-14-11(9-3-5-13-6-4-9)16(12)8-10-2-1-7-17-10/h1-7H,8H2,(H,15,18)
InChIKeyPRWBCAUIHYTNSI-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.64
Rot. Bonds3

About 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 758295) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID758295
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1Cc1ccco1
InChIInChI=1S/C12H10N4OS/c18-12-15-14-11(9-3-5-13-6-4-9)16(12)8-10-2-1-7-17-10/h1-7H,8H2,(H,15,18)
InChIKeyPRWBCAUIHYTNSI-UHFFFAOYSA-N
XLogP2.64
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 758295) is 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PRWBCAUIHYTNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c18-12-15-14-11(9-3-5-13-6-4-9)16(12)8-10-2-1-7-17-10/h1-7H,8H2,(H,15,18).
What are the key properties of 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 258.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 758295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).