3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine

C19H28N4 — CID 156604052

IUPAC3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
SMILESCCCCn1nc(CCc2ccccc2)nc1C1CCC(N)C1
InChIInChI=1S/C19H28N4/c1-2-3-13-23-19(16-10-11-17(20)14-16)21-18(22-23)12-9-15-7-5-4-6-8-15/h4-8,16-17H,2-3,9-14,20H2,1H3
InChIKeyCBNYABNZRNIFDL-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.46
Rot. Bonds7

About 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine

3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine (PubChem CID 156604052) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
PubChem CID156604052
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
SMILESCCCCn1nc(CCc2ccccc2)nc1C1CCC(N)C1
InChIInChI=1S/C19H28N4/c1-2-3-13-23-19(16-10-11-17(20)14-16)21-18(22-23)12-9-15-7-5-4-6-8-15/h4-8,16-17H,2-3,9-14,20H2,1H3
InChIKeyCBNYABNZRNIFDL-UHFFFAOYSA-N
XLogP3.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine?
The IUPAC name of 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine (CID 156604052) is 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine.
What is the SMILES notation for 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine?
The canonical SMILES for 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine is CCCCn1nc(CCc2ccccc2)nc1C1CCC(N)C1.
What is the InChIKey of 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine?
The InChIKey is CBNYABNZRNIFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4/c1-2-3-13-23-19(16-10-11-17(20)14-16)21-18(22-23)12-9-15-7-5-4-6-8-15/h4-8,16-17H,2-3,9-14,20H2,1H3.
What are the key properties of 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine?
3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine has a molecular weight of 312.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine is sourced from PubChem (CID 156604052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).