[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate

C19H17FN4O2S — CID 112538511

IUPAC[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
SMILESCCCc1n[nH]c(=S)n1/N=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FN4O2S/c1-2-3-17-22-23-19(27)24(17)21-12-13-4-10-16(11-5-13)26-18(25)14-6-8-15(20)9-7-14/h4-12H,2-3H2,1H3,(H,23,27)/b21-12-
InChIKeyXAAQVYHKZFWLHG-MTJSOVHGSA-N
MW384.44 g/mol
LogP4.13
Rot. Bonds6

About [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate

[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate (PubChem CID 112538511) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
PubChem CID112538511
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
SMILESCCCc1n[nH]c(=S)n1/N=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FN4O2S/c1-2-3-17-22-23-19(27)24(17)21-12-13-4-10-16(11-5-13)26-18(25)14-6-8-15(20)9-7-14/h4-12H,2-3H2,1H3,(H,23,27)/b21-12-
InChIKeyXAAQVYHKZFWLHG-MTJSOVHGSA-N
XLogP4.13
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 110520209
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
[4-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] benzoate
CID 110521018
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
CID 110520206
[4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
CID 110519901
3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642
methyl 4-[[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 3817738
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate (CID 112538511) is [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate is CCCc1n[nH]c(=S)n1/N=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The InChIKey is XAAQVYHKZFWLHG-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c1-2-3-17-22-23-19(27)24(17)21-12-13-4-10-16(11-5-13)26-18(25)14-6-8-15(20)9-7-14/h4-12H,2-3H2,1H3,(H,23,27)/b21-12-.
What are the key properties of [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate?
[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate has a molecular weight of 384.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 112538511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).