3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C14H26N6 — CID 91793433

IUPAC3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCN(C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C14H26N6/c1-3-20-13(10-19-6-4-18(2)5-7-19)16-17-14(20)11-8-12(15)9-11/h11-12H,3-10,15H2,1-2H3
InChIKeyBEWLAGOXUZFUMG-UHFFFAOYSA-N
MW278.40 g/mol
LogP0.25
Rot. Bonds4

About 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91793433) has the molecular formula C14H26N6 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91793433
Molecular FormulaC14H26N6
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC Name3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCN(C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C14H26N6/c1-3-20-13(10-19-6-4-18(2)5-7-19)16-17-14(20)11-8-12(15)9-11/h11-12H,3-10,15H2,1-2H3
InChIKeyBEWLAGOXUZFUMG-UHFFFAOYSA-N
XLogP0.25
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91793433) is 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCn1c(CN2CCN(C)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is BEWLAGOXUZFUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6/c1-3-20-13(10-19-6-4-18(2)5-7-19)16-17-14(20)11-8-12(15)9-11/h11-12H,3-10,15H2,1-2H3.
What are the key properties of 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 278.40 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91793433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).