4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

C8H14N4OS — CID 2374603

IUPAC4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1cnn(CN2CCOCC2)c1=S
InChIInChI=1S/C8H14N4OS/c1-10-6-9-12(8(10)14)7-11-2-4-13-5-3-11/h6H,2-5,7H2,1H3
InChIKeyKOCMTMDGUVUKCK-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.24
Rot. Bonds2

About 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 2374603) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID2374603
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1cnn(CN2CCOCC2)c1=S
InChIInChI=1S/C8H14N4OS/c1-10-6-9-12(8(10)14)7-11-2-4-13-5-3-11/h6H,2-5,7H2,1H3
InChIKeyKOCMTMDGUVUKCK-UHFFFAOYSA-N
XLogP0.24
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (CID 2374603) is 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is Cn1cnn(CN2CCOCC2)c1=S.
What is the InChIKey of 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is KOCMTMDGUVUKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-10-6-9-12(8(10)14)7-11-2-4-13-5-3-11/h6H,2-5,7H2,1H3.
What are the key properties of 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 214.29 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2374603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).