8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

C8H7N5 — CID 176758388

IUPAC8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILES[C-]#[N+]c1c(C)nc(C)n2ncnc12
InChIInChI=1S/C8H7N5/c1-5-7(9-3)8-10-4-11-13(8)6(2)12-5/h4H,1-2H3
InChIKeyBPGNDHMNMHKVIG-UHFFFAOYSA-N
MW173.18 g/mol
LogP1.29
Rot. Bonds

About 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 176758388) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID176758388
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILES[C-]#[N+]c1c(C)nc(C)n2ncnc12
InChIInChI=1S/C8H7N5/c1-5-7(9-3)8-10-4-11-13(8)6(2)12-5/h4H,1-2H3
InChIKeyBPGNDHMNMHKVIG-UHFFFAOYSA-N
XLogP1.29
TPSA47.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (CID 176758388) is 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is [C-]#[N+]c1c(C)nc(C)n2ncnc12.
What is the InChIKey of 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is BPGNDHMNMHKVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c1-5-7(9-3)8-10-4-11-13(8)6(2)12-5/h4H,1-2H3.
What are the key properties of 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 173.18 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyano-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 176758388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).