4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C15H15ClN6S — CID 6905120

IUPAC4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C15H15ClN6S/c1-3-13-18-19-15(23)22(13)17-9-12-10(2)20-21(14(12)16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,19,23)/b17-9+
InChIKeyLFJTYJCXQQWONM-RQZCQDPDSA-N
MW346.85 g/mol
LogP3.53
Rot. Bonds4

About 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 6905120) has the molecular formula C15H15ClN6S and a molecular weight of 346.85 g/mol. Its IUPAC name is 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID6905120
Molecular FormulaC15H15ClN6S
Molecular Weight346.85 g/mol
Exact Mass346.08
IUPAC Name4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C15H15ClN6S/c1-3-13-18-19-15(23)22(13)17-9-12-10(2)20-21(14(12)16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,19,23)/b17-9+
InChIKeyLFJTYJCXQQWONM-RQZCQDPDSA-N
XLogP3.53
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.85
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6901649
4-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 6904960
5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 4151261
(2E)-N-(2,4-dichlorophenyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884691
3-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-1,2,4-triazin-5(4H)-one
CID 135454363
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843878
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6888818
4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6893958
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
CID 6902783
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6902821
5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde N-methylthiosemicarbazone
CID 9564687
[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea
CID 6875419

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 6905120) is 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LFJTYJCXQQWONM-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H15ClN6S/c1-3-13-18-19-15(23)22(13)17-9-12-10(2)20-21(14(12)16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,19,23)/b17-9+.
What are the key properties of 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 346.85 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6905120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).