5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole

C16H17N5O3 — CID 95725442

IUPAC5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2cn(C[C@H]3COc4ccccc4O3)nn2)n1
InChIInChI=1S/C16H17N5O3/c1-10(2)15-17-16(24-19-15)12-8-21(20-18-12)7-11-9-22-13-5-3-4-6-14(13)23-11/h3-6,8,10-11H,7,9H2,1-2H3/t11-/m0/s1
InChIKeyBYFHMILACFGGHF-NSHDSACASA-N
MW327.34 g/mol
LogP2.29
Rot. Bonds4

About 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 95725442) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID95725442
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2cn(C[C@H]3COc4ccccc4O3)nn2)n1
InChIInChI=1S/C16H17N5O3/c1-10(2)15-17-16(24-19-15)12-8-21(20-18-12)7-11-9-22-13-5-3-4-6-14(13)23-11/h3-6,8,10-11H,7,9H2,1-2H3/t11-/m0/s1
InChIKeyBYFHMILACFGGHF-NSHDSACASA-N
XLogP2.29
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56896490
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyltriazole
CID 72543894
3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-2-fluoro-5-methylpyridine
CID 167909354
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[2-(dimethylamino)ethyl]-N-ethyltriazole-4-carboxamide
CID 95722318
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45171558
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
3-phenyl-1-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 91892268
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111270039
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55540154
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
1-(cyclohexylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyltriazole-4-carboxamide
CID 56716937
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 45214018

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 95725442) is 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(-c2cn(C[C@H]3COc4ccccc4O3)nn2)n1.
What is the InChIKey of 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is BYFHMILACFGGHF-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N5O3/c1-10(2)15-17-16(24-19-15)12-8-21(20-18-12)7-11-9-22-13-5-3-4-6-14(13)23-11/h3-6,8,10-11H,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 327.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]triazol-4-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 95725442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).