[4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate

C18H18N4O2S2 — CID 110519901

IUPAC[4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C18H18N4O2S2/c1-2-3-6-16-20-21-18(25)22(16)19-12-13-7-9-14(10-8-13)24-17(23)15-5-4-11-26-15/h4-5,7-12H,2-3,6H2,1H3,(H,21,25)/b19-12-
InChIKeyLHWNFFDAQCAAHU-UNOMPAQXSA-N
MW386.50 g/mol
LogP4.45
Rot. Bonds7

About [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate

[4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate (PubChem CID 110519901) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
PubChem CID110519901
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name[4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C18H18N4O2S2/c1-2-3-6-16-20-21-18(25)22(16)19-12-13-7-9-14(10-8-13)24-17(23)15-5-4-11-26-15/h4-5,7-12H,2-3,6H2,1H3,(H,21,25)/b19-12-
InChIKeyLHWNFFDAQCAAHU-UNOMPAQXSA-N
XLogP4.45
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
CID 110519496
[4-[(Z)-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 112538511
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
CID 110520206
3-butyl-4-[(Z)-(3-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538528
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136873888
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
[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] 4-fluorobenzoate
CID 110520209
3-butyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673510

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate (CID 110519901) is [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate is CCCCc1n[nH]c(=S)n1/N=C\c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate?
The InChIKey is LHWNFFDAQCAAHU-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-2-3-6-16-20-21-18(25)22(16)19-12-13-7-9-14(10-8-13)24-17(23)15-5-4-11-26-15/h4-5,7-12H,2-3,6H2,1H3,(H,21,25)/b19-12-.
What are the key properties of [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate?
[4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 110519901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).