4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

C12H13FN4S — CID 78522676

IUPAC4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1N=Cc1ccc(F)cc1
InChIInChI=1S/C12H13FN4S/c1-2-3-11-15-16-12(18)17(11)14-8-9-4-6-10(13)7-5-9/h4-8H,2-3H2,1H3,(H,16,18)
InChIKeyXIHBTNXDDSBWMN-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.91
Rot. Bonds4

About 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 78522676) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID78522676
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1N=Cc1ccc(F)cc1
InChIInChI=1S/C12H13FN4S/c1-2-3-11-15-16-12(18)17(11)14-8-9-4-6-10(13)7-5-9/h4-8H,2-3H2,1H3,(H,16,18)
InChIKeyXIHBTNXDDSBWMN-UHFFFAOYSA-N
XLogP2.91
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 112538511
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672861
3-butyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110337536
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873872
3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858506
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
4-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339384
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 78522676) is 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1N=Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XIHBTNXDDSBWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c1-2-3-11-15-16-12(18)17(11)14-8-9-4-6-10(13)7-5-9/h4-8H,2-3H2,1H3,(H,16,18).
What are the key properties of 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 264.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 78522676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).