(1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene

C12H19N3 — CID 137067843

IUPAC(1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene
SMILESCC(C)n1ncc2c1N[C@@H]1CCC[C@H]1C2
InChIInChI=1S/C12H19N3/c1-8(2)15-12-10(7-13-15)6-9-4-3-5-11(9)14-12/h7-9,11,14H,3-6H2,1-2H3/t9-,11+/m0/s1
InChIKeyIXRCEJNAXWHWRH-GXSJLCMTSA-N
MW205.31 g/mol
LogP2.60
Rot. Bonds1

About (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene

(1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene (PubChem CID 137067843) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene.

Molecular Properties

Compound Name(1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene
PubChem CID137067843
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name(1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene
SMILESCC(C)n1ncc2c1N[C@@H]1CCC[C@H]1C2
InChIInChI=1S/C12H19N3/c1-8(2)15-12-10(7-13-15)6-9-4-3-5-11(9)14-12/h7-9,11,14H,3-6H2,1-2H3/t9-,11+/m0/s1
InChIKeyIXRCEJNAXWHWRH-GXSJLCMTSA-N
XLogP2.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,9R)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene
CID 137067842
(6R)-6-cyclopropyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[5,4-b]pyridine
CID 137067833
(6S)-6-cyclopropyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[5,4-b]pyridine
CID 137067834
(6S)-6-methyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[5,4-b]pyridine
CID 137067823
6-methyl-1-propan-2-yl-4,5,6,7-tetrahydropyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 137027793
1-propan-2-yl-5,6-dihydro-4H-thiopyrano[3,2-d]pyrazole 7-oxide
CID 122696837
(6S)-1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-6-carboxylic acid
CID 129375486
1-(5-cyclobutyl-1-propan-2-ylpyrazol-4-yl)ethanone
CID 105459519
(6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one
CID 90023713
2-(4-propan-2-yl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 55108375
4-amino-N-cyclobutyl-1-propan-2-ylpyrazole-5-carboxamide
CID 117219054
N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 71900391

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene?
The IUPAC name of (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene (CID 137067843) is (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene.
What is the SMILES notation for (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene?
The canonical SMILES for (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene is CC(C)n1ncc2c1N[C@@H]1CCC[C@H]1C2.
What is the InChIKey of (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene?
The InChIKey is IXRCEJNAXWHWRH-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H19N3/c1-8(2)15-12-10(7-13-15)6-9-4-3-5-11(9)14-12/h7-9,11,14H,3-6H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene?
(1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene has a molecular weight of 205.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene is sourced from PubChem (CID 137067843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).