3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C12H12N6S — CID 848885

IUPAC3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cnn(-c3ccccc3)c2N)n[nH]c1=S
InChIInChI=1S/C12H12N6S/c1-17-11(15-16-12(17)19)9-7-14-18(10(9)13)8-5-3-2-4-6-8/h2-7H,13H2,1H3,(H,16,19)
InChIKeyJOLFSYBWVBOLSU-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.91
Rot. Bonds2

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

3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 848885) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID848885
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC Name3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cnn(-c3ccccc3)c2N)n[nH]c1=S
InChIInChI=1S/C12H12N6S/c1-17-11(15-16-12(17)19)9-7-14-18(10(9)13)8-5-3-2-4-6-8/h2-7H,13H2,1H3,(H,16,19)
InChIKeyJOLFSYBWVBOLSU-UHFFFAOYSA-N
XLogP1.91
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Phenylpyrazol-5-ylamine
CID 70006
1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CID 135408736
5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
CID 688685
5-Amino-1-(p-tolyl)pyrazole-4-carbonitrile
CID 2800424
5-Amino-1-(3-methylphenyl)-1H-pyrazole-4-carbonitrile
CID 660367
5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile
CID 79256
4-allyl-5-(5-amino-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2813625
5-(5-amino-1-phenyl-1H-pyrazol-4-yl)-4-(2,4-dichlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2813626
5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 842675
1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CID 135600410
1-(2-fluorophenyl)-3-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
CID 6903282

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 848885) is 3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cnn(-c3ccccc3)c2N)n[nH]c1=S.
What is the InChIKey of 3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JOLFSYBWVBOLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c1-17-11(15-16-12(17)19)9-7-14-18(10(9)13)8-5-3-2-4-6-8/h2-7H,13H2,1H3,(H,16,19).
What are the key properties of 3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 272.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1-phenylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 848885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).