3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C7H14N4OS — CID 16768185

IUPAC3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C7H14N4OS/c1-10(2)6-8-9-7(13)11(6)4-5-12-3/h4-5H2,1-3H3,(H,9,13)
InChIKeyZFANGPMGRXJEFU-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.65
Rot. Bonds4

About 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 16768185) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID16768185
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C7H14N4OS/c1-10(2)6-8-9-7(13)11(6)4-5-12-3/h4-5H2,1-3H3,(H,9,13)
InChIKeyZFANGPMGRXJEFU-UHFFFAOYSA-N
XLogP0.65
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.65
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

4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 3854732
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 64574311
3-amino-4-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 105905488
4-ethyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol
CID 4962612
4-ethyl-5-methoxy-4H-1,2,4-triazole-3-thiol
CID 12421609
4-ethyl-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3281955
4-methyl-5-(morpholin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 16768372
3-ethoxy-4-ethyl-1H-1,2,4-triazole-5-thione
CID 19032043
5-[2-Methoxyethyl(methyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
CID 118244877
4-(2-Methoxyethyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 12615427
3-amino-4-(2-hydroxyethyl)-1H-1,2,4-triazole-5-thione
CID 14180487
3-(dimethylamino)-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 16767829

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 16768185) is 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(N(C)C)n[nH]c1=S.
What is the InChIKey of 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZFANGPMGRXJEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-10(2)6-8-9-7(13)11(6)4-5-12-3/h4-5H2,1-3H3,(H,9,13).
What are the key properties of 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 202.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).