2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C6H6N4O — CID 83914040

IUPAC2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=C=Nc1nc2n(n1)CCC2
InChIInChI=1S/C6H6N4O/c11-4-7-6-8-5-2-1-3-10(5)9-6/h1-3H2
InChIKeyUIRIZIPEONRDCS-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.19
Rot. Bonds1

About 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 83914040) has the molecular formula C6H6N4O and a molecular weight of 150.14 g/mol. Its IUPAC name is 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID83914040
Molecular FormulaC6H6N4O
Molecular Weight150.14 g/mol
Exact Mass150.05
IUPAC Name2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=C=Nc1nc2n(n1)CCC2
InChIInChI=1S/C6H6N4O/c11-4-7-6-8-5-2-1-3-10(5)9-6/h1-3H2
InChIKeyUIRIZIPEONRDCS-UHFFFAOYSA-N
XLogP0.19
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
CID 83915044
6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-ylmethanamine
CID 82593959
2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 151978947
1-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one
CID 134577357
N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]methanimine
CID 163954954
4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclohexan-1-one
CID 59541821
ethane;molecular hydrogen;1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethanone
CID 145225485
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117127914
2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117154570
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 117154126
1-[(1-hydroxycyclohexyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)urea
CID 128642390
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)aniline
CID 35395996

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 83914040) is 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=C=Nc1nc2n(n1)CCC2.
What is the InChIKey of 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is UIRIZIPEONRDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O/c11-4-7-6-8-5-2-1-3-10(5)9-6/h1-3H2.
What are the key properties of 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 150.14 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 83914040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).