3-isocyano-1-propan-2-yl-1,2,4-triazole

C6H8N4 — CID 167343650

IUPAC3-isocyano-1-propan-2-yl-1,2,4-triazole
SMILES[C-]#[N+]c1ncn(C(C)C)n1
InChIInChI=1S/C6H8N4/c1-5(2)10-4-8-6(7-3)9-10/h4-5H,1-2H3
InChIKeyNXAZIBNLFVSFQV-UHFFFAOYSA-N
MW136.16 g/mol
LogP1.41
Rot. Bonds1

About 3-isocyano-1-propan-2-yl-1,2,4-triazole

3-isocyano-1-propan-2-yl-1,2,4-triazole (PubChem CID 167343650) has the molecular formula C6H8N4 and a molecular weight of 136.16 g/mol. Its IUPAC name is 3-isocyano-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-isocyano-1-propan-2-yl-1,2,4-triazole
PubChem CID167343650
Molecular FormulaC6H8N4
Molecular Weight136.16 g/mol
Exact Mass136.07
IUPAC Name3-isocyano-1-propan-2-yl-1,2,4-triazole
SMILES[C-]#[N+]c1ncn(C(C)C)n1
InChIInChI=1S/C6H8N4/c1-5(2)10-4-8-6(7-3)9-10/h4-5H,1-2H3
InChIKeyNXAZIBNLFVSFQV-UHFFFAOYSA-N
XLogP1.41
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.16
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-propan-2-yl-1,2,4-triazole
CID 170395825
1-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 20680311
3-phenyl-1-propan-2-yl-1,2,4-triazole
CID 141370525
1-propan-2-yl-1,2,4-triazole-3-carboxylate
CID 140659841
6-isocyano-1-propan-2-ylpyrazolo[3,4-d]pyrimidine
CID 140764707
5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole
CID 59050175
3-bromo-4-methyl-1-propan-2-ylpyrazole
CID 130138856
4-bromo-3-iodo-1-propan-2-ylpyrazole
CID 79785174
3-(5-methyldecan-5-yl)-1-propan-2-yl-1,2,4-triazole
CID 138574772
6-(5-bromo-3-propan-2-ylimidazol-4-yl)-3-isocyanoimidazo[1,2-b]pyridazine
CID 153277543
1-(3-methyl-1,2,4-triazol-1-yl)ethanol
CID 57210631
3,4-dimethyl-1-propan-2-ylpyrazole;ethane
CID 144607335

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-isocyano-1-propan-2-yl-1,2,4-triazole (CID 167343650) is 3-isocyano-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-isocyano-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-isocyano-1-propan-2-yl-1,2,4-triazole is [C-]#[N+]c1ncn(C(C)C)n1.
What is the InChIKey of 3-isocyano-1-propan-2-yl-1,2,4-triazole?
The InChIKey is NXAZIBNLFVSFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4/c1-5(2)10-4-8-6(7-3)9-10/h4-5H,1-2H3.
What are the key properties of 3-isocyano-1-propan-2-yl-1,2,4-triazole?
3-isocyano-1-propan-2-yl-1,2,4-triazole has a molecular weight of 136.16 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 167343650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).