3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole

C6H8N4O — CID 63330175

IUPAC3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCN=C=O
InChIInChI=1S/C6H8N4O/c1-10-4-8-9-6(10)2-3-7-5-11/h4H,2-3H2,1H3
InChIKeyCLFBTGIDPXEBAF-UHFFFAOYSA-N
MW152.16 g/mol
LogP-0.31
Rot. Bonds3

About 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole

3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole (PubChem CID 63330175) has the molecular formula C6H8N4O and a molecular weight of 152.16 g/mol. Its IUPAC name is 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole
PubChem CID63330175
Molecular FormulaC6H8N4O
Molecular Weight152.16 g/mol
Exact Mass152.07
IUPAC Name3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCN=C=O
InChIInChI=1S/C6H8N4O/c1-10-4-8-9-6(10)2-3-7-5-11/h4H,2-3H2,1H3
InChIKeyCLFBTGIDPXEBAF-UHFFFAOYSA-N
XLogP-0.31
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole
CID 62117727
3-(3-bromopropyl)-4-methyl-1,2,4-triazole
CID 130876613
4-methyl-3-(5-methylhexyl)-1,2,4-triazole
CID 121323792
methyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332871
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874869
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 64587074
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
4,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazinan-2-imine
CID 137002762
1-amino-3-cyclopropyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
CID 104886245
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide
CID 114385025
N-(dicyclopropylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329245

Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole (CID 63330175) is 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole is Cn1cnnc1CCN=C=O.
What is the InChIKey of 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole?
The InChIKey is CLFBTGIDPXEBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O/c1-10-4-8-9-6(10)2-3-7-5-11/h4H,2-3H2,1H3.
What are the key properties of 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole?
3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole has a molecular weight of 152.16 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 63330175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).