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

C20H20N4O2S2 — CID 110519496

IUPAC[4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1)c1cccs1
InChIInChI=1S/C20H20N4O2S2/c25-19(17-7-4-12-28-17)26-16-10-8-14(9-11-16)13-21-24-18(22-23-20(24)27)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6H2,(H,23,27)/b21-13-
InChIKeyRSPNDLUSXRUBRV-BKUYFWCQSA-N
MW412.54 g/mol
LogP5.15
Rot. Bonds5

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

[4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate (PubChem CID 110519496) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
PubChem CID110519496
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name[4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1)c1cccs1
InChIInChI=1S/C20H20N4O2S2/c25-19(17-7-4-12-28-17)26-16-10-8-14(9-11-16)13-21-24-18(22-23-20(24)27)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6H2,(H,23,27)/b21-13-
InChIKeyRSPNDLUSXRUBRV-BKUYFWCQSA-N
XLogP5.15
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.15
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

3-cyclohexyl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858332
methyl 4-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 950148
[4-[(Z)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate
CID 110519901
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390439
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358191
3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 668549
3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5415935
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
3-cyclohexyl-4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519455
2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 9293660

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate (CID 110519496) is [4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate is O=C(Oc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1)c1cccs1.
What is the InChIKey of [4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate?
The InChIKey is RSPNDLUSXRUBRV-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c25-19(17-7-4-12-28-17)26-16-10-8-14(9-11-16)13-21-24-18(22-23-20(24)27)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6H2,(H,23,27)/b21-13-.
What are the key properties of [4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate?
[4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 110519496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).