(1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

C14H25N5 — CID 77083983

IUPAC(1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
SMILESCCn1ncnc1CN1C[C@H]2CC[C@@H](C1)C2N(C)C
InChIInChI=1S/C14H25N5/c1-4-19-13(15-10-16-19)9-18-7-11-5-6-12(8-18)14(11)17(2)3/h10-12,14H,4-9H2,1-3H3/t11-,12+,14?
InChIKeyWMYSQWYMHCUAHC-ONXXMXGDSA-N
MW263.39 g/mol
LogP1.07
Rot. Bonds4

About (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

(1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 77083983) has the molecular formula C14H25N5 and a molecular weight of 263.39 g/mol. Its IUPAC name is (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name(1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID77083983
Molecular FormulaC14H25N5
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name(1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
SMILESCCn1ncnc1CN1C[C@H]2CC[C@@H](C1)C2N(C)C
InChIInChI=1S/C14H25N5/c1-4-19-13(15-10-16-19)9-18-7-11-5-6-12(8-18)14(11)17(2)3/h10-12,14H,4-9H2,1-3H3/t11-,12+,14?
InChIKeyWMYSQWYMHCUAHC-ONXXMXGDSA-N
XLogP1.07
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine (CID 77083983) is (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine is CCn1ncnc1CN1C[C@H]2CC[C@@H](C1)C2N(C)C.
What is the InChIKey of (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is WMYSQWYMHCUAHC-ONXXMXGDSA-N. The full InChI is InChI=1S/C14H25N5/c1-4-19-13(15-10-16-19)9-18-7-11-5-6-12(8-18)14(11)17(2)3/h10-12,14H,4-9H2,1-3H3/t11-,12+,14?.
What are the key properties of (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine?
(1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 263.39 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 77083983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).