4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione

C18H20ClFN6S — CID 9182367

IUPAC4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCCCn1nc(C)c(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c1Cl
InChIInChI=1S/C18H20ClFN6S/c1-3-4-9-25-17(19)15(12(2)24-25)11-21-26-16(22-23-18(26)27)10-13-5-7-14(20)8-6-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,27)/b21-11+
InChIKeySRCWBXJCINJHNO-SRZZPIQSSA-N
MW406.92 g/mol
LogP4.51
Rot. Bonds7

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

4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 9182367) has the molecular formula C18H20ClFN6S and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID9182367
Molecular FormulaC18H20ClFN6S
Molecular Weight406.92 g/mol
Exact Mass406.11
IUPAC Name4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCCCn1nc(C)c(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c1Cl
InChIInChI=1S/C18H20ClFN6S/c1-3-4-9-25-17(19)15(12(2)24-25)11-21-26-16(22-23-18(26)27)10-13-5-7-14(20)8-6-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,27)/b21-11+
InChIKeySRCWBXJCINJHNO-SRZZPIQSSA-N
XLogP4.51
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.51
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)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295720
4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182137
4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9357876
4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135812172
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135838484
4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243871
4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114811
4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8864414
4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521030
3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 110521048
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 9182367) is 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is CCCCn1nc(C)c(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c1Cl.
What is the InChIKey of 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SRCWBXJCINJHNO-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H20ClFN6S/c1-3-4-9-25-17(19)15(12(2)24-25)11-21-26-16(22-23-18(26)27)10-13-5-7-14(20)8-6-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,27)/b21-11+.
What are the key properties of 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 406.92 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9182367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).