4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole

C12H21N3S — CID 9117260

IUPAC4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCc1nnc(SC(C)C)n1C1CCCCC1
InChIInChI=1S/C12H21N3S/c1-9(2)16-12-14-13-10(3)15(12)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3
InChIKeyQLNLAOSHRZAMCV-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.59
Rot. Bonds3

About 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole

4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 9117260) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID9117260
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCc1nnc(SC(C)C)n1C1CCCCC1
InChIInChI=1S/C12H21N3S/c1-9(2)16-12-14-13-10(3)15(12)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3
InChIKeyQLNLAOSHRZAMCV-UHFFFAOYSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 9117260) is 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole is Cc1nnc(SC(C)C)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is QLNLAOSHRZAMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-9(2)16-12-14-13-10(3)15(12)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3.
What are the key properties of 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 239.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 9117260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).