4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C12H10N6S — CID 137314426

IUPAC4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C12H10N6S/c19-12-17-14-8-18(12)15-7-10-6-13-16-11(10)9-4-2-1-3-5-9/h1-8H,(H,13,16)(H,17,19)/b15-7+
InChIKeyVFVNSJFCJAJTBH-VIZOYTHASA-N
MW270.32 g/mol
LogP2.21
Rot. Bonds3

About 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 137314426) has the molecular formula C12H10N6S and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID137314426
Molecular FormulaC12H10N6S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C12H10N6S/c19-12-17-14-8-18(12)15-7-10-6-13-16-11(10)9-4-2-1-3-5-9/h1-8H,(H,13,16)(H,17,19)/b15-7+
InChIKeyVFVNSJFCJAJTBH-VIZOYTHASA-N
XLogP2.21
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-4-phenylpyrazol
CID 139601
4-Methyl-3-phenyl-1H-pyrazole
CID 283921
4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6891709
[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 6899913
4-{[(1E,2Z)-2-chloro-3-phenylprop-2-en-1-ylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6869278
4-{[(1E,2E)-2-methyl-3-phenylprop-2-en-1-ylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6891884
3,4-Diphenylpyrazole
CID 301743
4-{[(E)-phenylmethylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860734
3-(5-methyl-1H-pyrazol-3-yl)-4-[[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6866073
(3-Phenyl-1H-pyrazol-4-YL)methanamine
CID 670408
3-(4-Fluorophenyl)-4-methyl-1H-pyrazole
CID 20686953
[[(Z)-(3-phenylpyrazol-4-ylidene)methyl]amino]thiourea
CID 135446678

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 137314426) is 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C/c1cn[nH]c1-c1ccccc1.
What is the InChIKey of 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VFVNSJFCJAJTBH-VIZOYTHASA-N. The full InChI is InChI=1S/C12H10N6S/c19-12-17-14-8-18(12)15-7-10-6-13-16-11(10)9-4-2-1-3-5-9/h1-8H,(H,13,16)(H,17,19)/b15-7+.
What are the key properties of 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 270.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 137314426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).