2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine

C6H5N5O2 — CID 12756621

IUPAC2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C6H5N5O2/c1-4-8-6-7-2-5(11(12)13)3-10(6)9-4/h2-3H,1H3
InChIKeyJNAPBRQGMPXTLV-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.34
Rot. Bonds1

About 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine

2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 12756621) has the molecular formula C6H5N5O2 and a molecular weight of 179.14 g/mol. Its IUPAC name is 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID12756621
Molecular FormulaC6H5N5O2
Molecular Weight179.14 g/mol
Exact Mass179.04
IUPAC Name2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C6H5N5O2/c1-4-8-6-7-2-5(11(12)13)3-10(6)9-4/h2-3H,1H3
InChIKeyJNAPBRQGMPXTLV-UHFFFAOYSA-N
XLogP0.34
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Nitro-(1,2,4)triazolo(1,5-A)pyrimidin-2-ylamine
CID 601879
6-Bromo-3-nitropyrazolo[1,5-a]pyrimidine
CID 1276705
5-Chloro-3-nitropyrazolo[1,5-a]pyrimidine
CID 72207283
6-Nitropyrazolo[1,5-a]pyrimidine
CID 289981
3-Nitropyrazolo[1,5-a]pyrimidine
CID 687127
4-Nitro-2,9,12-triaza-6-azonia-7-azanidatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene
CID 135016070
6-Nitromethyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 360353
2-Trifluoromethyl-6-nitro-1,2,4-triazolo[1,5-a]pyrimidine
CID 14270102
2-Methyl-6-nitropyrazolo[1,5-a]pyrimidine
CID 841035
N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-3-amine
CID 11367757
Imidazo[5,1-f][1,2,4]triazine
CID 23452995
2-Azido-3-(4-nitropyrazol-1-yl)pyrazine
CID 126484525

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 12756621) is 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2ncc([N+](=O)[O-])cn2n1.
What is the InChIKey of 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JNAPBRQGMPXTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O2/c1-4-8-6-7-2-5(11(12)13)3-10(6)9-4/h2-3H,1H3.
What are the key properties of 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 179.14 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 12756621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).