(1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane

C13H21N5 — CID 122572379

IUPAC(1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane
SMILESCc1nncn1CCN1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C13H21N5/c1-9-16-15-8-17(9)4-5-18-12-2-3-13(18)11-7-14-6-10(11)12/h8,10-14H,2-7H2,1H3/t10-,11+,12-,13+
InChIKeyNKQKRGIESWPBFS-MPZDIEGVSA-N
MW247.35 g/mol
LogP0.27
Rot. Bonds3

About (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane

(1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane (PubChem CID 122572379) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane
PubChem CID122572379
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name(1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane
SMILESCc1nncn1CCN1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C13H21N5/c1-9-16-15-8-17(9)4-5-18-12-2-3-13(18)11-7-14-6-10(11)12/h8,10-14H,2-7H2,1H3/t10-,11+,12-,13+
InChIKeyNKQKRGIESWPBFS-MPZDIEGVSA-N
XLogP0.27
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

(1R,2S,6R,7S)-10-[2-(6-methyl-2-pyridinyl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane
CID 122562078
4-(2-chloroethyl)-3-methyl-1,2,4-triazole
CID 13396077
(1R,2S,6R,7S)-10-methyl-4,10-diazatricyclo[5.2.1.02,6]decane
CID 131034211
1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]tetrazol-5-amine
CID 131185833
formic acid;[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]pyrrolidin-3-yl]methanol
CID 154909968
3-(azetidin-3-yl)-4-ethyl-1,2,4-triazole
CID 79316888
1-amino-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]cyclohexane-1-carboxamide
CID 119891215
formic acid;2-[1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl]propan-1-ol
CID 154909955
N-methyl-2-(3-methyl-1,2,4-triazol-4-yl)-N-(oxolan-3-ylmethyl)ethanamine
CID 131914804
N-benzyl-3-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-N-ethylpropanamide
CID 122556914
3-(3-methylphenyl)-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidine
CID 131922870
(1R,2S,6R,7S)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane
CID 164818164

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane (CID 122572379) is (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane is Cc1nncn1CCN1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12.
What is the InChIKey of (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane?
The InChIKey is NKQKRGIESWPBFS-MPZDIEGVSA-N. The full InChI is InChI=1S/C13H21N5/c1-9-16-15-8-17(9)4-5-18-12-2-3-13(18)11-7-14-6-10(11)12/h8,10-14H,2-7H2,1H3/t10-,11+,12-,13+.
What are the key properties of (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane?
(1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane has a molecular weight of 247.35 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-10-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,10-diazatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 122572379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).