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

C17H21N3OS — CID 3239643

IUPAC3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1
InChIInChI=1S/C17H21N3OS/c22-16-19-18-15(20(16)10-14-2-1-3-21-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13H,4-10H2,(H,19,22)
InChIKeyBXADJNIIBGBHMZ-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.05
Rot. Bonds3

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

3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3239643) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID3239643
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1
InChIInChI=1S/C17H21N3OS/c22-16-19-18-15(20(16)10-14-2-1-3-21-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13H,4-10H2,(H,19,22)
InChIKeyBXADJNIIBGBHMZ-UHFFFAOYSA-N
XLogP4.05
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 3239643) is 3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1.
What is the InChIKey of 3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BXADJNIIBGBHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c22-16-19-18-15(20(16)10-14-2-1-3-21-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13H,4-10H2,(H,19,22).
What are the key properties of 3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3239643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).