3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole

C14H24N4 — CID 55111657

IUPAC3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
SMILESCn1nc(C2CCCCC2)nc1CC1CCCN1
InChIInChI=1S/C14H24N4/c1-18-13(10-12-8-5-9-15-12)16-14(17-18)11-6-3-2-4-7-11/h11-12,15H,2-10H2,1H3
InChIKeyBJMLYZXONDBSRM-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.16
Rot. Bonds3

About 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole

3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole (PubChem CID 55111657) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
PubChem CID55111657
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
SMILESCn1nc(C2CCCCC2)nc1CC1CCCN1
InChIInChI=1S/C14H24N4/c1-18-13(10-12-8-5-9-15-12)16-14(17-18)11-6-3-2-4-7-11/h11-12,15H,2-10H2,1H3
InChIKeyBJMLYZXONDBSRM-UHFFFAOYSA-N
XLogP2.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole (CID 55111657) is 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole is Cn1nc(C2CCCCC2)nc1CC1CCCN1.
What is the InChIKey of 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole?
The InChIKey is BJMLYZXONDBSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-18-13(10-12-8-5-9-15-12)16-14(17-18)11-6-3-2-4-7-11/h11-12,15H,2-10H2,1H3.
What are the key properties of 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole?
3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole has a molecular weight of 248.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 55111657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).