4-(isocyanomethyl)-1-methyltriazole

C5H6N4 — CID 83478632

IUPAC4-(isocyanomethyl)-1-methyltriazole
SMILES[C-]#[N+]Cc1cn(C)nn1
InChIInChI=1S/C5H6N4/c1-6-3-5-4-9(2)8-7-5/h4H,3H2,2H3
InChIKeyPYAWYLGGAKNMKD-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.23
Rot. Bonds1

About 4-(isocyanomethyl)-1-methyltriazole

4-(isocyanomethyl)-1-methyltriazole (PubChem CID 83478632) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 4-(isocyanomethyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(isocyanomethyl)-1-methyltriazole
PubChem CID83478632
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name4-(isocyanomethyl)-1-methyltriazole
SMILES[C-]#[N+]Cc1cn(C)nn1
InChIInChI=1S/C5H6N4/c1-6-3-5-4-9(2)8-7-5/h4H,3H2,2H3
InChIKeyPYAWYLGGAKNMKD-UHFFFAOYSA-N
XLogP0.23
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.23
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

ethane;4-ethyl-1-methyltriazole
CID 143593274
(1-methyltriazol-4-yl)methanol;tungsten
CID 163298775
ethane;1-methyl-4-propyltriazole
CID 168923376
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
1,4-dimethyltriazole;1-methyl-4-[(1-methyltriazol-4-yl)methyl]triazole
CID 167563396
4-(3-bromopropyl)-1-methyltriazole
CID 107053634
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 65215067
N-methoxy-1-(1-methyltriazol-4-yl)methanamine
CID 82707197
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357
1-[(1-methyltriazol-4-yl)methyl]cycloheptan-1-ol
CID 107045687
1-[(1-methyltriazol-4-yl)methyl]cyclohexan-1-ol
CID 107045659

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanomethyl)-1-methyltriazole?
The IUPAC name of 4-(isocyanomethyl)-1-methyltriazole (CID 83478632) is 4-(isocyanomethyl)-1-methyltriazole.
What is the SMILES notation for 4-(isocyanomethyl)-1-methyltriazole?
The canonical SMILES for 4-(isocyanomethyl)-1-methyltriazole is [C-]#[N+]Cc1cn(C)nn1.
What is the InChIKey of 4-(isocyanomethyl)-1-methyltriazole?
The InChIKey is PYAWYLGGAKNMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c1-6-3-5-4-9(2)8-7-5/h4H,3H2,2H3.
What are the key properties of 4-(isocyanomethyl)-1-methyltriazole?
4-(isocyanomethyl)-1-methyltriazole has a molecular weight of 122.13 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)-1-methyltriazole is sourced from PubChem (CID 83478632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).