2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile

C7H8N8 — CID 21987

IUPAC2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESN#CCNc1nc(N)nc(NCC#N)n1
InChIInChI=1S/C7H8N8/c8-1-3-11-6-13-5(10)14-7(15-6)12-4-2-9/h3-4H2,(H4,10,11,12,13,14,15)
InChIKeyHETKQHQWYSKPCE-UHFFFAOYSA-N
MW204.20 g/mol
LogP-0.68
Rot. Bonds4

About 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile

2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile (PubChem CID 21987) has the molecular formula C7H8N8 and a molecular weight of 204.20 g/mol. Its IUPAC name is 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
PubChem CID21987
Molecular FormulaC7H8N8
Molecular Weight204.20 g/mol
Exact Mass204.09
IUPAC Name2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESN#CCNc1nc(N)nc(NCC#N)n1
InChIInChI=1S/C7H8N8/c8-1-3-11-6-13-5(10)14-7(15-6)12-4-2-9/h3-4H2,(H4,10,11,12,13,14,15)
InChIKeyHETKQHQWYSKPCE-UHFFFAOYSA-N
XLogP-0.68
TPSA136.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Simazine
CID 5216
Deisopropylatrazine
CID 13878
1,3,5-Triazine-2,4,6-triamine, N,N'-diethyl-
CID 21816
Triethylmelamine
CID 27778
Acetonitrile, 2,2'-((6-chloro-1,3,5-triazine-2,4-diyl)diimino)bis-
CID 21986
Simazine-d10
CID 16212202
2-N-(3-aminopropyl)-1,3,5-triazine-2,4,6-triamine
CID 44590289
2-Chloro-4-methylamino-6-ethylamino-s-triazine
CID 18326
2,4-Diamino-6-ethylamino-1,3,5-triazine
CID 21819
Amino[4-chloro-6-(ethylamino)(1,3,5-triazin-2-yl)]methylcarbonitrile
CID 1120153
1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris(2-aminoethyl)-
CID 13627988
4,6-Bis(ethylamino)-1,3,5-triazin-2-yl(ethyl)cyanamide
CID 778501

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile (CID 21987) is 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile is N#CCNc1nc(N)nc(NCC#N)n1.
What is the InChIKey of 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
The InChIKey is HETKQHQWYSKPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N8/c8-1-3-11-6-13-5(10)14-7(15-6)12-4-2-9/h3-4H2,(H4,10,11,12,13,14,15).
What are the key properties of 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile has a molecular weight of 204.20 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile is sourced from PubChem (CID 21987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).