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

C16H29N5O — CID 91777840

IUPAC3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCN(CCC1CCOCC1)Cc1nnc(C2CC(N)C2)n1C
InChIInChI=1S/C16H29N5O/c1-20(6-3-12-4-7-22-8-5-12)11-15-18-19-16(21(15)2)13-9-14(17)10-13/h12-14H,3-11,17H2,1-2H3
InChIKeyAXOLLPQUILQRMH-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.27
Rot. Bonds6

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

3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91777840) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91777840
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCN(CCC1CCOCC1)Cc1nnc(C2CC(N)C2)n1C
InChIInChI=1S/C16H29N5O/c1-20(6-3-12-4-7-22-8-5-12)11-15-18-19-16(21(15)2)13-9-14(17)10-13/h12-14H,3-11,17H2,1-2H3
InChIKeyAXOLLPQUILQRMH-UHFFFAOYSA-N
XLogP1.27
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91777840) is 3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CN(CCC1CCOCC1)Cc1nnc(C2CC(N)C2)n1C.
What is the InChIKey of 3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is AXOLLPQUILQRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-20(6-3-12-4-7-22-8-5-12)11-15-18-19-16(21(15)2)13-9-14(17)10-13/h12-14H,3-11,17H2,1-2H3.
What are the key properties of 3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91777840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).