2,4,6-triazidopyrimidine-5-carbonitrile

C5N12 — CID 139599916

IUPAC2,4,6-triazidopyrimidine-5-carbonitrile
SMILESN#Cc1c(N=[N+]=[N-])nc(N=[N+]=[N-])nc1N=[N+]=[N-]
InChIInChI=1S/C5N12/c6-1-2-3(12-15-7)10-5(14-17-9)11-4(2)13-16-8
InChIKeyIWNIISCHKVLRNN-UHFFFAOYSA-N
MW228.14 g/mol
LogP3.17
Rot. Bonds3

About 2,4,6-triazidopyrimidine-5-carbonitrile

2,4,6-triazidopyrimidine-5-carbonitrile (PubChem CID 139599916) has the molecular formula C5N12 and a molecular weight of 228.14 g/mol. Its IUPAC name is 2,4,6-triazidopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4,6-triazidopyrimidine-5-carbonitrile
PubChem CID139599916
Molecular FormulaC5N12
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name2,4,6-triazidopyrimidine-5-carbonitrile
SMILESN#Cc1c(N=[N+]=[N-])nc(N=[N+]=[N-])nc1N=[N+]=[N-]
InChIInChI=1S/C5N12/c6-1-2-3(12-15-7)10-5(14-17-9)11-4(2)13-16-8
InChIKeyIWNIISCHKVLRNN-UHFFFAOYSA-N
XLogP3.17
TPSA195.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,4,6-Triaminopyrimidine-5-carbonitrile
CID 46835388
2,4,6-Trifluoropyrimidine-5-carbonitrile
CID 23235414
4,6-Diamino-2-chloro-pyrimidine-5-carbonitrile
CID 10986685
2,4-Diamino-6-chloropyrimidine-5-carbonitrile
CID 86708021
4,6-Diazido-2,5-difluoropyrimidine
CID 12596725
4,6-Diamino-2-fluoropyrimidine-5-carbonitrile
CID 89180739
2,4,6-Triazido-5-methylpyrimidine
CID 101427140
2,4,6-Triazido-5-(azidomethyl)pyrimidine
CID 101427141
2,4-Diamino-6-fluoropyrimidine-5-carbonitrile
CID 23235430
2,4-Diamino-6-(dimethylamino)pyrimidine-5-carbonitrile
CID 1482505
4,6-Diamino-2-methylpyrimidine-5-carbonitrile
CID 44723573
4-Amino-2,6-dichloropyrimidine-5-carbonitrile
CID 86032659

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triazidopyrimidine-5-carbonitrile?
The IUPAC name of 2,4,6-triazidopyrimidine-5-carbonitrile (CID 139599916) is 2,4,6-triazidopyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4,6-triazidopyrimidine-5-carbonitrile?
The canonical SMILES for 2,4,6-triazidopyrimidine-5-carbonitrile is N#Cc1c(N=[N+]=[N-])nc(N=[N+]=[N-])nc1N=[N+]=[N-].
What is the InChIKey of 2,4,6-triazidopyrimidine-5-carbonitrile?
The InChIKey is IWNIISCHKVLRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5N12/c6-1-2-3(12-15-7)10-5(14-17-9)11-4(2)13-16-8.
What are the key properties of 2,4,6-triazidopyrimidine-5-carbonitrile?
2,4,6-triazidopyrimidine-5-carbonitrile has a molecular weight of 228.14 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triazidopyrimidine-5-carbonitrile is sourced from PubChem (CID 139599916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).