3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

C20H19N5O2 — CID 11451275

IUPAC3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc5c(c4)OCO5)c3c2)n[nH]1
InChIInChI=1S/C20H19N5O2/c1-11(2)7-18-21-20(25-23-18)13-3-5-15-14(8-13)19(24-22-15)12-4-6-16-17(9-12)27-10-26-16/h3-6,8-9,11H,7,10H2,1-2H3,(H,22,24)(H,21,23,25)
InChIKeyMPMLDJBLTXUFLU-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.94
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole

3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (PubChem CID 11451275) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
PubChem CID11451275
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
SMILESCC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc5c(c4)OCO5)c3c2)n[nH]1
InChIInChI=1S/C20H19N5O2/c1-11(2)7-18-21-20(25-23-18)13-3-5-15-14(8-13)19(24-22-15)12-4-6-16-17(9-12)27-10-26-16/h3-6,8-9,11H,7,10H2,1-2H3,(H,22,24)(H,21,23,25)
InChIKeyMPMLDJBLTXUFLU-UHFFFAOYSA-N
XLogP3.94
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 56702064
3-(3,4-dimethoxyphenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 21092484
3-(4-fluoro-3-methylphenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 11382493
3-[3,4-bis(fluoromethoxy)phenyl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 11441339
3-[6-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]naphthalen-2-yl]-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 11577264
3-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole;3-(4-fluoro-3-methylphenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole;3-(4-methoxy-3-methylphenyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole;3-(6-methoxy-3-pyridinyl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 159410724
5-[5-(fluoromethyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-indazole
CID 142957970
3-(4-fluorophenyl)-5-[5-(2-methylprop-2-enyl)-1H-1,2,4-triazol-3-yl]-1H-indazole
CID 21092504
5-(5-butyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)-1H-indazole
CID 21092522
3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 42511567
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 98018882

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole (CID 11451275) is 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is CC(C)Cc1nc(-c2ccc3[nH]nc(-c4ccc5c(c4)OCO5)c3c2)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
The InChIKey is MPMLDJBLTXUFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-11(2)7-18-21-20(25-23-18)13-3-5-15-14(8-13)19(24-22-15)12-4-6-16-17(9-12)27-10-26-16/h3-6,8-9,11H,7,10H2,1-2H3,(H,22,24)(H,21,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole?
3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole has a molecular weight of 361.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-1H-indazole is sourced from PubChem (CID 11451275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).