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

C6H12N4S — CID 118244959

IUPAC5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)N(C)c1nc(=S)[nH][nH]1
InChIInChI=1S/C6H12N4S/c1-4(2)10(3)5-7-6(11)9-8-5/h4H,1-3H3,(H2,7,8,9,11)
InChIKeySNEMNFOAKZJEDW-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.31
Rot. Bonds2

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

5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 118244959) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID118244959
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)N(C)c1nc(=S)[nH][nH]1
InChIInChI=1S/C6H12N4S/c1-4(2)10(3)5-7-6(11)9-8-5/h4H,1-3H3,(H2,7,8,9,11)
InChIKeySNEMNFOAKZJEDW-UHFFFAOYSA-N
XLogP1.31
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione (CID 118244959) is 5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione is CC(C)N(C)c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is SNEMNFOAKZJEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-4(2)10(3)5-7-6(11)9-8-5/h4H,1-3H3,(H2,7,8,9,11).
What are the key properties of 5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 172.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 118244959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).