3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C24H19N5OS — CID 990301

IUPAC3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2oc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)n[nH]c1=S
InChIInChI=1S/C24H19N5OS/c1-2-13-29-22(27-28-24(29)31)21-20(25)19-17(15-9-5-3-6-10-15)14-18(26-23(19)30-21)16-11-7-4-8-12-16/h2-12,14H,1,13,25H2,(H,28,31)
InChIKeyAERHSHISZHOWJM-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.85
Rot. Bonds5

About 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 990301) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID990301
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2oc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)n[nH]c1=S
InChIInChI=1S/C24H19N5OS/c1-2-13-29-22(27-28-24(29)31)21-20(25)19-17(15-9-5-3-6-10-15)14-18(26-23(19)30-21)16-11-7-4-8-12-16/h2-12,14H,1,13,25H2,(H,28,31)
InChIKeyAERHSHISZHOWJM-UHFFFAOYSA-N
XLogP5.85
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 990301) is 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2oc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)n[nH]c1=S.
What is the InChIKey of 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AERHSHISZHOWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-2-13-29-22(27-28-24(29)31)21-20(25)19-17(15-9-5-3-6-10-15)14-18(26-23(19)30-21)16-11-7-4-8-12-16/h2-12,14H,1,13,25H2,(H,28,31).
What are the key properties of 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 425.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 990301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).