aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole

C15H22N4 — CID 178119274

IUPACaniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CC1CCCC1.Nc1ccccc1
InChIInChI=1S/C9H15N3.C6H7N/c1-12-7-10-11-9(12)6-8-4-2-3-5-8;7-6-4-2-1-3-5-6/h7-8H,2-6H2,1H3;1-5H,7H2
InChIKeyZLEPGDXQXWZCII-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.82
Rot. Bonds2

About aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole

aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole (PubChem CID 178119274) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Nameaniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole
PubChem CID178119274
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Nameaniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CC1CCCC1.Nc1ccccc1
InChIInChI=1S/C9H15N3.C6H7N/c1-12-7-10-11-9(12)6-8-4-2-3-5-8;7-6-4-2-1-3-5-6/h7-8H,2-6H2,1H3;1-5H,7H2
InChIKeyZLEPGDXQXWZCII-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole (CID 178119274) is aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole is Cn1cnnc1CC1CCCC1.Nc1ccccc1.
What is the InChIKey of aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole?
The InChIKey is ZLEPGDXQXWZCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3.C6H7N/c1-12-7-10-11-9(12)6-8-4-2-3-5-8;7-6-4-2-1-3-5-6/h7-8H,2-6H2,1H3;1-5H,7H2.
What are the key properties of aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole?
aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole has a molecular weight of 258.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 178119274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).