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

C20H28N4 — CID 154929720

IUPAC5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H28N4/c1-23-20(21-19(22-23)15-24-13-5-6-14-24)18-11-9-17(10-12-18)16-7-3-2-4-8-16/h9-12,16H,2-8,13-15H2,1H3
InChIKeyKMVMYZZTCNMIRR-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.13
Rot. Bonds4

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

5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 154929720) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID154929720
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H28N4/c1-23-20(21-19(22-23)15-24-13-5-6-14-24)18-11-9-17(10-12-18)16-7-3-2-4-8-16/h9-12,16H,2-8,13-15H2,1H3
InChIKeyKMVMYZZTCNMIRR-UHFFFAOYSA-N
XLogP4.13
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 154929720) is 5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is KMVMYZZTCNMIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-23-20(21-19(22-23)15-24-13-5-6-14-24)18-11-9-17(10-12-18)16-7-3-2-4-8-16/h9-12,16H,2-8,13-15H2,1H3.
What are the key properties of 5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 324.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 154929720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).