(1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C15H26N4O — CID 124840648

IUPAC(1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCn1c(C)nnc1CN(C)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C15H26N4O/c1-6-19-10(2)16-17-12(19)9-18(5)13-11-7-8-20-14(11)15(13,3)4/h11,13-14H,6-9H2,1-5H3/t11-,13+,14+/m0/s1
InChIKeyJCNJXPDMMYAHJT-IACUBPJLSA-N
MW278.40 g/mol
LogP1.85
Rot. Bonds4

About (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

(1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 124840648) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID124840648
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name(1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCn1c(C)nnc1CN(C)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C15H26N4O/c1-6-19-10(2)16-17-12(19)9-18(5)13-11-7-8-20-14(11)15(13,3)4/h11,13-14H,6-9H2,1-5H3/t11-,13+,14+/m0/s1
InChIKeyJCNJXPDMMYAHJT-IACUBPJLSA-N
XLogP1.85
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 124840648) is (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CCn1c(C)nnc1CN(C)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C.
What is the InChIKey of (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is JCNJXPDMMYAHJT-IACUBPJLSA-N. The full InChI is InChI=1S/C15H26N4O/c1-6-19-10(2)16-17-12(19)9-18(5)13-11-7-8-20-14(11)15(13,3)4/h11,13-14H,6-9H2,1-5H3/t11-,13+,14+/m0/s1.
What are the key properties of (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
(1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 278.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 124840648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).