N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine

C16H22N4 — CID 104527000

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine
SMILESCCn1cnnc1CNC1CC(c2cccc(C)c2)C1
InChIInChI=1S/C16H22N4/c1-3-20-11-18-19-16(20)10-17-15-8-14(9-15)13-6-4-5-12(2)7-13/h4-7,11,14-15,17H,3,8-10H2,1-2H3
InChIKeyWGMVLZGUVOMUCA-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.64
Rot. Bonds5

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine (PubChem CID 104527000) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine
PubChem CID104527000
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine
SMILESCCn1cnnc1CNC1CC(c2cccc(C)c2)C1
InChIInChI=1S/C16H22N4/c1-3-20-11-18-19-16(20)10-17-15-8-14(9-15)13-6-4-5-12(2)7-13/h4-7,11,14-15,17H,3,8-10H2,1-2H3
InChIKeyWGMVLZGUVOMUCA-UHFFFAOYSA-N
XLogP2.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine (CID 104527000) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine is CCn1cnnc1CNC1CC(c2cccc(C)c2)C1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine?
The InChIKey is WGMVLZGUVOMUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-3-20-11-18-19-16(20)10-17-15-8-14(9-15)13-6-4-5-12(2)7-13/h4-7,11,14-15,17H,3,8-10H2,1-2H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine has a molecular weight of 270.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine is sourced from PubChem (CID 104527000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).