3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole

C13H22N4O — CID 61338163

IUPAC3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole
SMILESCOC1CNC(c2nc(C3CCCCC3)n[nH]2)C1
InChIInChI=1S/C13H22N4O/c1-18-10-7-11(14-8-10)13-15-12(16-17-13)9-5-3-2-4-6-9/h9-11,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyYGJXALRPZRWATM-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.90
Rot. Bonds3

About 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole

3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole (PubChem CID 61338163) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole
PubChem CID61338163
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole
SMILESCOC1CNC(c2nc(C3CCCCC3)n[nH]2)C1
InChIInChI=1S/C13H22N4O/c1-18-10-7-11(14-8-10)13-15-12(16-17-13)9-5-3-2-4-6-9/h9-11,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyYGJXALRPZRWATM-UHFFFAOYSA-N
XLogP1.90
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole (CID 61338163) is 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole is COC1CNC(c2nc(C3CCCCC3)n[nH]2)C1.
What is the InChIKey of 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole?
The InChIKey is YGJXALRPZRWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-18-10-7-11(14-8-10)13-15-12(16-17-13)9-5-3-2-4-6-9/h9-11,14H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole?
3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole has a molecular weight of 250.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(4-methoxypyrrolidin-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 61338163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).