3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole

C9H13N3 — CID 59825839

IUPAC3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCC(C)(C)c1n[nH]c2cccn12
InChIInChI=1S/C9H13N3/c1-9(2,3)8-11-10-7-5-4-6-12(7)8/h4-6,10H,1-3H3
InChIKeyXISOFTDVKDVAGC-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.96
Rot. Bonds

About 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole

3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 59825839) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID59825839
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCC(C)(C)c1n[nH]c2cccn12
InChIInChI=1S/C9H13N3/c1-9(2,3)8-11-10-7-5-4-6-12(7)8/h4-6,10H,1-3H3
InChIKeyXISOFTDVKDVAGC-UHFFFAOYSA-N
XLogP1.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1h-Pyrrolo [1,2-b]-sym-triazole
CID 21224061
Pyrrolo[1,2-d]tetrazole
CID 21226033
1h-Pyrrolo [2,1-c]-sym-triazole
CID 22016110
3-(Azol-1-yl)pyrazole
CID 53215354
1H-pyrrolo[2,1-e][1,2,4,3]triazaborole
CID 91553838
3,6-Dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene
CID 10510906
3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
CID 21200986
3,6,7-trimethyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 22976801
2,6,7-trimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole
CID 22976819
5-(3-methylpyrrol-1-yl)-1H-pyrazole
CID 53631166
1,2-Dimethylpyrrolo[1,2-b][1,2,4]triazole
CID 53733456
N,N,2,6-tetramethylpyrrolo[1,2-b][1,2,4]triazol-1-amine
CID 58607303

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole (CID 59825839) is 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole is CC(C)(C)c1n[nH]c2cccn12.
What is the InChIKey of 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is XISOFTDVKDVAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-9(2,3)8-11-10-7-5-4-6-12(7)8/h4-6,10H,1-3H3.
What are the key properties of 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole?
3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 163.22 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 59825839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).