3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole

C13H15N3O2 — CID 56702064

IUPAC3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
SMILESCC(C)Cc1nc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C13H15N3O2/c1-8(2)5-12-14-13(16-15-12)9-3-4-10-11(6-9)18-7-17-10/h3-4,6,8H,5,7H2,1-2H3,(H,14,15,16)
InChIKeyJYMOTRMQXJCGCW-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.40
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole

3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole (PubChem CID 56702064) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
PubChem CID56702064
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
SMILESCC(C)Cc1nc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C13H15N3O2/c1-8(2)5-12-14-13(16-15-12)9-3-4-10-11(6-9)18-7-17-10/h3-4,6,8H,5,7H2,1-2H3,(H,14,15,16)
InChIKeyJYMOTRMQXJCGCW-UHFFFAOYSA-N
XLogP2.40
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 11451275
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 98018882
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 62651876
3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one
CID 91895139
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72837194
1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 83281006
6-[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpyrazolo[1,5-a]pyrimidine
CID 167805697
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pentan-3-amine
CID 61336491
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine
CID 43557789

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole (CID 56702064) is 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole is CC(C)Cc1nc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole?
The InChIKey is JYMOTRMQXJCGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(2)5-12-14-13(16-15-12)9-3-4-10-11(6-9)18-7-17-10/h3-4,6,8H,5,7H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole?
3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole has a molecular weight of 245.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 56702064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).