(1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one

C12H15N3O — CID 72721874

IUPAC(1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]2c1cn[nH]n1
InChIInChI=1S/C12H15N3O/c1-12-5-4-9(16)6-8(12)2-3-10(12)11-7-13-15-14-11/h6-7,10H,2-5H2,1H3,(H,13,14,15)/t10-,12+/m1/s1
InChIKeyZEHPDKLLNCMCQF-PWSUYJOCSA-N
MW217.27 g/mol
LogP1.98
Rot. Bonds1

About (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 72721874) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID72721874
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]2c1cn[nH]n1
InChIInChI=1S/C12H15N3O/c1-12-5-4-9(16)6-8(12)2-3-10(12)11-7-13-15-14-11/h6-7,10H,2-5H2,1H3,(H,13,14,15)/t10-,12+/m1/s1
InChIKeyZEHPDKLLNCMCQF-PWSUYJOCSA-N
XLogP1.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one with MolForge

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Related Compounds

(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
CID 11127877
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one
CID 143830340
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58480536
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 85106774
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771

Frequently Asked Questions

What is the IUPAC name of (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 72721874) is (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one is C[C@]12CCC(=O)C=C1CC[C@@H]2c1cn[nH]n1.
What is the InChIKey of (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is ZEHPDKLLNCMCQF-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12-5-4-9(16)6-8(12)2-3-10(12)11-7-13-15-14-11/h6-7,10H,2-5H2,1H3,(H,13,14,15)/t10-,12+/m1/s1.
What are the key properties of (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 217.27 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 72721874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).