4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

C17H18ClFN6S — CID 45114358

IUPAC4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CC(C)C)c(Cl)c1C=Nn1c(-c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C17H18ClFN6S/c1-10(2)9-24-15(18)14(11(3)23-24)8-20-25-16(21-22-17(25)26)12-5-4-6-13(19)7-12/h4-8,10H,9H2,1-3H3,(H,22,26)
InChIKeyLUERBCCFQHHEPG-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.44
Rot. Bonds5

About 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 45114358) has the molecular formula C17H18ClFN6S and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID45114358
Molecular FormulaC17H18ClFN6S
Molecular Weight392.89 g/mol
Exact Mass392.10
IUPAC Name4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CC(C)C)c(Cl)c1C=Nn1c(-c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C17H18ClFN6S/c1-10(2)9-24-15(18)14(11(3)23-24)8-20-25-16(21-22-17(25)26)12-5-4-6-13(19)7-12/h4-8,10H,9H2,1-3H3,(H,22,26)
InChIKeyLUERBCCFQHHEPG-UHFFFAOYSA-N
XLogP4.44
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.44
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

4-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9239317
4-[(Z)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9239784
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 3732410
3-(3-fluorophenyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238505
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
3-(3-chlorophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3791033
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114811
3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238675
4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9038975

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 45114358) is 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is Cc1nn(CC(C)C)c(Cl)c1C=Nn1c(-c2cccc(F)c2)n[nH]c1=S.
What is the InChIKey of 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LUERBCCFQHHEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6S/c1-10(2)9-24-15(18)14(11(3)23-24)8-20-25-16(21-22-17(25)26)12-5-4-6-13(19)7-12/h4-8,10H,9H2,1-3H3,(H,22,26).
What are the key properties of 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 392.89 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 45114358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).