3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole

C16H28N4 — CID 45239652

IUPAC3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CCCN2CCC(C3CCCCC3)C2)n[nH]1
InChIInChI=1S/C16H28N4/c1-13-17-16(19-18-13)8-5-10-20-11-9-15(12-20)14-6-3-2-4-7-14/h14-15H,2-12H2,1H3,(H,17,18,19)
InChIKeyAYIVKRZNYLVQLK-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.95
Rot. Bonds5

About 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole

3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 45239652) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole
PubChem CID45239652
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CCCN2CCC(C3CCCCC3)C2)n[nH]1
InChIInChI=1S/C16H28N4/c1-13-17-16(19-18-13)8-5-10-20-11-9-15(12-20)14-6-3-2-4-7-14/h14-15H,2-12H2,1H3,(H,17,18,19)
InChIKeyAYIVKRZNYLVQLK-UHFFFAOYSA-N
XLogP2.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole (CID 45239652) is 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(CCCN2CCC(C3CCCCC3)C2)n[nH]1.
What is the InChIKey of 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is AYIVKRZNYLVQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-13-17-16(19-18-13)8-5-10-20-11-9-15(12-20)14-6-3-2-4-7-14/h14-15H,2-12H2,1H3,(H,17,18,19).
What are the key properties of 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole?
3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 276.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 45239652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).