4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione

C10H18N4OS — CID 63711404

IUPAC4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC1CCCOC1)c1n[nH]c(=S)n1C
InChIInChI=1S/C10H18N4OS/c1-13(6-8-4-3-5-15-7-8)9-11-12-10(16)14(9)2/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyBTUXRAWAESGAIU-UHFFFAOYSA-N
MW242.35 g/mol
LogP1.34
Rot. Bonds3

About 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione

4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 63711404) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID63711404
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(CC1CCCOC1)c1n[nH]c(=S)n1C
InChIInChI=1S/C10H18N4OS/c1-13(6-8-4-3-5-15-7-8)9-11-12-10(16)14(9)2/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyBTUXRAWAESGAIU-UHFFFAOYSA-N
XLogP1.34
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-[(3R)-oxan-3-yl]methanamine
CID 175701227
3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 63712284
N-methyl-N-(oxan-3-ylmethyl)hydroxylamine
CID 82594564
3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
CID 63363375
3,5,6-trifluoro-N-methyl-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 114072561
5-N,1-dimethyl-5-N-(oxan-3-ylmethyl)-3-propylpyrazole-4,5-diamine
CID 66017153
4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione
CID 61429104
N,3-dimethyl-N-(oxan-3-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 133320854
1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid
CID 63711700
N-methyl-N-(oxan-3-ylmethyl)-5-phenyl-4,5-dihydro-1H-imidazol-2-amine
CID 166366975
3-(aminomethyl)-N-methyl-N-(oxan-3-ylmethyl)pyrazin-2-amine
CID 63727442
3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389937

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione (CID 63711404) is 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione is CN(CC1CCCOC1)c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BTUXRAWAESGAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-13(6-8-4-3-5-15-7-8)9-11-12-10(16)14(9)2/h8H,3-7H2,1-2H3,(H,12,16).
What are the key properties of 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 242.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63711404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).