3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole

C12H19N3O — CID 50972198

IUPAC3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole
SMILESCOC1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C12H19N3O/c1-16-10-6-4-9(5-7-10)12-13-11(14-15-12)8-2-3-8/h8-10H,2-7H2,1H3,(H,13,14,15)
InChIKeyJTRBLEBIAXELLI-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.35
Rot. Bonds3

About 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole

3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole (PubChem CID 50972198) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole
PubChem CID50972198
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole
SMILESCOC1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C12H19N3O/c1-16-10-6-4-9(5-7-10)12-13-11(14-15-12)8-2-3-8/h8-10H,2-7H2,1H3,(H,13,14,15)
InChIKeyJTRBLEBIAXELLI-UHFFFAOYSA-N
XLogP2.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole (CID 50972198) is 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole is COC1CCC(c2nc(C3CC3)n[nH]2)CC1.
What is the InChIKey of 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole?
The InChIKey is JTRBLEBIAXELLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-16-10-6-4-9(5-7-10)12-13-11(14-15-12)8-2-3-8/h8-10H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole?
3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole has a molecular weight of 221.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(4-methoxycyclohexyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50972198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).