4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole

C12H13N3O — CID 50965959

IUPAC4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole
SMILESc1ccc2c(c1)CC[C@H](Cn1cnnc1)O2
InChIInChI=1S/C12H13N3O/c1-2-4-12-10(3-1)5-6-11(16-12)7-15-8-13-14-9-15/h1-4,8-9,11H,5-7H2/t11-/m1/s1
InChIKeyUPAIVTSZVBDKQH-LLVKDONJSA-N
MW215.26 g/mol
LogP1.67
Rot. Bonds2

About 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole

4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole (PubChem CID 50965959) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole
PubChem CID50965959
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole
SMILESc1ccc2c(c1)CC[C@H](Cn1cnnc1)O2
InChIInChI=1S/C12H13N3O/c1-2-4-12-10(3-1)5-6-11(16-12)7-15-8-13-14-9-15/h1-4,8-9,11H,5-7H2/t11-/m1/s1
InChIKeyUPAIVTSZVBDKQH-LLVKDONJSA-N
XLogP1.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-amine
CID 22573243
2-[(2S)-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 54393265
2-(3,4-dihydro-2H-chromen-2-yl)acetaldehyde
CID 54477156
1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-hydroxy-4-oxopyridine-3-carboxylic acid
CID 58067700
4-benzyl-1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidine
CID 11220953
(2S)-2-(2-phenylethyl)-3,4-dihydro-2H-chromene
CID 162778630
2-(difluoromethoxymethyl)-3,4-dihydro-2H-chromene
CID 163222414
2-(4-chlorobutyl)-3,4-dihydro-2H-chromene
CID 142039249
[1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidin-4-yl]carbamic acid
CID 22573238
2-(3,4-dihydro-2H-chromen-2-ylmethyl)guanidine
CID 154114295
2-[(2R)-3,4-dihydro-2H-chromen-2-yl]-1-phenylethanone
CID 73333079
(2S)-3-(3,4-dihydro-2H-chromen-2-yl)-1,1,1-trifluoropropan-2-ol
CID 67581666

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole (CID 50965959) is 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole is c1ccc2c(c1)CC[C@H](Cn1cnnc1)O2.
What is the InChIKey of 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole?
The InChIKey is UPAIVTSZVBDKQH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-4-12-10(3-1)5-6-11(16-12)7-15-8-13-14-9-15/h1-4,8-9,11H,5-7H2/t11-/m1/s1.
What are the key properties of 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole?
4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole has a molecular weight of 215.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 50965959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).