2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate

C21H22N6O2 — CID 11417903

IUPAC2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)COC(=O)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C21H22N6O2/c1-21(2,3)11-29-20(28)24-15-6-4-5-13(9-15)18-16-10-14(19-22-12-23-27-19)7-8-17(16)25-26-18/h4-10,12H,11H2,1-3H3,(H,24,28)(H,25,26)(H,22,23,27)
InChIKeyIHOSMRIZTOKTBM-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.61
Rot. Bonds4

About 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate

2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate (PubChem CID 11417903) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate
PubChem CID11417903
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)COC(=O)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C21H22N6O2/c1-21(2,3)11-29-20(28)24-15-6-4-5-13(9-15)18-16-10-14(19-22-12-23-27-19)7-8-17(16)25-26-18/h4-10,12H,11H2,1-3H3,(H,24,28)(H,25,26)(H,22,23,27)
InChIKeyIHOSMRIZTOKTBM-UHFFFAOYSA-N
XLogP4.61
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate (CID 11417903) is 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate is CC(C)(C)COC(=O)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate?
The InChIKey is IHOSMRIZTOKTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-21(2,3)11-29-20(28)24-15-6-4-5-13(9-15)18-16-10-14(19-22-12-23-27-19)7-8-17(16)25-26-18/h4-10,12H,11H2,1-3H3,(H,24,28)(H,25,26)(H,22,23,27).
What are the key properties of 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate?
2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate has a molecular weight of 390.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 11417903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).