2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione

C6H10N6S — CID 154056827

IUPAC2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
SMILESCN1NNN=C1c1c[nH]n(C)c1=S
InChIInChI=1S/C6H10N6S/c1-11-5(8-9-10-11)4-3-7-12(2)6(4)13/h3,7,9-10H,1-2H3
InChIKeyQZKMRNMRYOABJC-UHFFFAOYSA-N
MW198.25 g/mol
LogP-0.30
Rot. Bonds1

About 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione

2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione (PubChem CID 154056827) has the molecular formula C6H10N6S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
PubChem CID154056827
Molecular FormulaC6H10N6S
Molecular Weight198.25 g/mol
Exact Mass198.07
IUPAC Name2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
SMILESCN1NNN=C1c1c[nH]n(C)c1=S
InChIInChI=1S/C6H10N6S/c1-11-5(8-9-10-11)4-3-7-12(2)6(4)13/h3,7,9-10H,1-2H3
InChIKeyQZKMRNMRYOABJC-UHFFFAOYSA-N
XLogP-0.30
TPSA60.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
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 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
The IUPAC name of 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione (CID 154056827) is 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione is CN1NNN=C1c1c[nH]n(C)c1=S.
What is the InChIKey of 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
The InChIKey is QZKMRNMRYOABJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6S/c1-11-5(8-9-10-11)4-3-7-12(2)6(4)13/h3,7,9-10H,1-2H3.
What are the key properties of 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione?
2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione has a molecular weight of 198.25 g/mol, XLogP of -0.30, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione is sourced from PubChem (CID 154056827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).