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

C5H6N4S — CID 62117727

IUPAC3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CN=C=S
InChIInChI=1S/C5H6N4S/c1-9-3-7-8-5(9)2-6-4-10/h3H,2H2,1H3
InChIKeyFQZCIPFHEUJOMK-UHFFFAOYSA-N
MW154.20 g/mol
LogP0.42
Rot. Bonds2

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

3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole (PubChem CID 62117727) has the molecular formula C5H6N4S and a molecular weight of 154.20 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole
PubChem CID62117727
Molecular FormulaC5H6N4S
Molecular Weight154.20 g/mol
Exact Mass154.03
IUPAC Name3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CN=C=S
InChIInChI=1S/C5H6N4S/c1-9-3-7-8-5(9)2-6-4-10/h3H,2H2,1H3
InChIKeyFQZCIPFHEUJOMK-UHFFFAOYSA-N
XLogP0.42
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.20
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole (CID 62117727) is 3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole is Cn1cnnc1CN=C=S.
What is the InChIKey of 3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole?
The InChIKey is FQZCIPFHEUJOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4S/c1-9-3-7-8-5(9)2-6-4-10/h3H,2H2,1H3.
What are the key properties of 3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole?
3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole has a molecular weight of 154.20 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 62117727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).