3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole

C13H21N3S — CID 84595944

IUPAC3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CSCC2CC3CCC2C3)n1C
InChIInChI=1S/C13H21N3S/c1-9-14-15-13(16(9)2)8-17-7-12-6-10-3-4-11(12)5-10/h10-12H,3-8H2,1-2H3
InChIKeyFRQDNZUUPOJEQE-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.79
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole

3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole (PubChem CID 84595944) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole
PubChem CID84595944
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CSCC2CC3CCC2C3)n1C
InChIInChI=1S/C13H21N3S/c1-9-14-15-13(16(9)2)8-17-7-12-6-10-3-4-11(12)5-10/h10-12H,3-8H2,1-2H3
InChIKeyFRQDNZUUPOJEQE-UHFFFAOYSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole (CID 84595944) is 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CSCC2CC3CCC2C3)n1C.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole?
The InChIKey is FRQDNZUUPOJEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-9-14-15-13(16(9)2)8-17-7-12-6-10-3-4-11(12)5-10/h10-12H,3-8H2,1-2H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole?
3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole has a molecular weight of 251.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethylsulfanylmethyl)-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 84595944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).