2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

C8H6N8 — CID 163183539

IUPAC2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#CCc1nn2c(N)nc(N)nc2c1C#N
InChIInChI=1S/C8H6N8/c9-2-1-5-4(3-10)6-13-7(11)14-8(12)16(6)15-5/h1H2,(H4,11,12,13,14)
InChIKeyKTJBZADLEHPRGT-UHFFFAOYSA-N
MW214.19 g/mol
LogP-0.77
Rot. Bonds1

About 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (PubChem CID 163183539) has the molecular formula C8H6N8 and a molecular weight of 214.19 g/mol. Its IUPAC name is 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
PubChem CID163183539
Molecular FormulaC8H6N8
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#CCc1nn2c(N)nc(N)nc2c1C#N
InChIInChI=1S/C8H6N8/c9-2-1-5-4(3-10)6-13-7(11)14-8(12)16(6)15-5/h1H2,(H4,11,12,13,14)
InChIKeyKTJBZADLEHPRGT-UHFFFAOYSA-N
XLogP-0.77
TPSA142.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The IUPAC name of 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (CID 163183539) is 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.
What is the SMILES notation for 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The canonical SMILES for 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is N#CCc1nn2c(N)nc(N)nc2c1C#N.
What is the InChIKey of 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The InChIKey is KTJBZADLEHPRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N8/c9-2-1-5-4(3-10)6-13-7(11)14-8(12)16(6)15-5/h1H2,(H4,11,12,13,14).
What are the key properties of 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile has a molecular weight of 214.19 g/mol, XLogP of -0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-7-(cyanomethyl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is sourced from PubChem (CID 163183539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).