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

C7H14N4S — CID 43645496

IUPAC4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)N(C)c1n[nH]c(=S)n1C
InChIInChI=1S/C7H14N4S/c1-5(2)10(3)6-8-9-7(12)11(6)4/h5H,1-4H3,(H,9,12)
InChIKeyHWEVUTZXUVGRKV-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.32
Rot. Bonds2

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

4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645496) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID43645496
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)N(C)c1n[nH]c(=S)n1C
InChIInChI=1S/C7H14N4S/c1-5(2)10(3)6-8-9-7(12)11(6)4/h5H,1-4H3,(H,9,12)
InChIKeyHWEVUTZXUVGRKV-UHFFFAOYSA-N
XLogP1.32
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione
CID 61429104
3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82960188
3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 78974340
4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
CID 79483237
3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43424301
4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
CID 54946331
3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione
CID 16768189
3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 45086158
3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16767628
3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43645384
3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 112663347
3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane
CID 143798794

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione (CID 43645496) is 4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione is CC(C)N(C)c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HWEVUTZXUVGRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-5(2)10(3)6-8-9-7(12)11(6)4/h5H,1-4H3,(H,9,12).
What are the key properties of 4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 186.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).