4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C10H15N5S — CID 102806254

IUPAC4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-n1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C10H15N5S/c1-6(2)9-11-12-10(16)15(9)8-5-14(4)13-7(8)3/h5-6H,1-4H3,(H,12,16)
InChIKeyQDMDDHNSSMSTNP-UHFFFAOYSA-N
MW237.33 g/mol
LogP2.10
Rot. Bonds2

About 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 102806254) has the molecular formula C10H15N5S and a molecular weight of 237.33 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID102806254
Molecular FormulaC10H15N5S
Molecular Weight237.33 g/mol
Exact Mass237.10
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)cc1-n1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C10H15N5S/c1-6(2)9-11-12-10(16)15(9)8-5-14(4)13-7(8)3/h5-6H,1-4H3,(H,12,16)
InChIKeyQDMDDHNSSMSTNP-UHFFFAOYSA-N
XLogP2.10
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.10
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-(5-chloro-2-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071156
4-(2-bromo-4-methylphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435612
4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 17022032
4-(2,3-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29073558
4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 4776325
4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione
CID 102806766
4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115564667
3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3453919
6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 102806286
3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592537
4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435609
4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594525

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 102806254) is 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1nn(C)cc1-n1c(C(C)C)n[nH]c1=S.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QDMDDHNSSMSTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S/c1-6(2)9-11-12-10(16)15(9)8-5-14(4)13-7(8)3/h5-6H,1-4H3,(H,12,16).
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 237.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102806254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).