4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C15H18N4S — CID 63683723

IUPAC4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1CC1CC2CCC1C2
InChIInChI=1S/C15H18N4S/c20-15-18-17-14(12-2-1-5-16-8-12)19(15)9-13-7-10-3-4-11(13)6-10/h1-2,5,8,10-11,13H,3-4,6-7,9H2,(H,18,20)
InChIKeyXHWMQCHOGHBATD-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.44
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 63683723) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID63683723
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1CC1CC2CCC1C2
InChIInChI=1S/C15H18N4S/c20-15-18-17-14(12-2-1-5-16-8-12)19(15)9-13-7-10-3-4-11(13)6-10/h1-2,5,8,10-11,13H,3-4,6-7,9H2,(H,18,20)
InChIKeyXHWMQCHOGHBATD-UHFFFAOYSA-N
XLogP3.44
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.44
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 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 63683723) is 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1CC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XHWMQCHOGHBATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c20-15-18-17-14(12-2-1-5-16-8-12)19(15)9-13-7-10-3-4-11(13)6-10/h1-2,5,8,10-11,13H,3-4,6-7,9H2,(H,18,20).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 286.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63683723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).