2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole

C11H6ClN5O2S2 — CID 67587230

IUPAC2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(-c2nc(-c3ccc(Cl)cc3)nn2S)s1
InChIInChI=1S/C11H6ClN5O2S2/c12-7-3-1-6(2-4-7)9-14-10(16(20)15-9)11-13-5-8(21-11)17(18)19/h1-5,20H
InChIKeyHSMLORGMKYUTBZ-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.32
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole

2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole (PubChem CID 67587230) has the molecular formula C11H6ClN5O2S2 and a molecular weight of 339.79 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole
PubChem CID67587230
Molecular FormulaC11H6ClN5O2S2
Molecular Weight339.79 g/mol
Exact Mass338.97
IUPAC Name2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(-c2nc(-c3ccc(Cl)cc3)nn2S)s1
InChIInChI=1S/C11H6ClN5O2S2/c12-7-3-1-6(2-4-7)9-14-10(16(20)15-9)11-13-5-8(21-11)17(18)19/h1-5,20H
InChIKeyHSMLORGMKYUTBZ-UHFFFAOYSA-N
XLogP3.32
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole (CID 67587230) is 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole is O=[N+]([O-])c1cnc(-c2nc(-c3ccc(Cl)cc3)nn2S)s1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole?
The InChIKey is HSMLORGMKYUTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN5O2S2/c12-7-3-1-6(2-4-7)9-14-10(16(20)15-9)11-13-5-8(21-11)17(18)19/h1-5,20H.
What are the key properties of 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole?
2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole has a molecular weight of 339.79 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-sulfanyl-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazole is sourced from PubChem (CID 67587230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).