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

C11H6ClN5O2S2 — CID 2743880

IUPAC2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C11H6ClN5O2S2/c12-7-3-1-6(2-4-7)9-14-10(16-15-9)21-11-13-5-8(20-11)17(18)19/h1-5H,(H,14,15,16)
InChIKeyLSJRWZHBRMRDEI-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.64
Rot. Bonds4

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

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole (PubChem CID 2743880) has the molecular formula C11H6ClN5O2S2 and a molecular weight of 339.79 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole
PubChem CID2743880
Molecular FormulaC11H6ClN5O2S2
Molecular Weight339.79 g/mol
Exact Mass338.97
IUPAC Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C11H6ClN5O2S2/c12-7-3-1-6(2-4-7)9-14-10(16-15-9)21-11-13-5-8(20-11)17(18)19/h1-5H,(H,14,15,16)
InChIKeyLSJRWZHBRMRDEI-UHFFFAOYSA-N
XLogP3.64
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole (CID 2743880) is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole is O=[N+]([O-])c1cnc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)s1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole?
The InChIKey is LSJRWZHBRMRDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN5O2S2/c12-7-3-1-6(2-4-7)9-14-10(16-15-9)21-11-13-5-8(20-11)17(18)19/h1-5H,(H,14,15,16).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole?
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole has a molecular weight of 339.79 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole is sourced from PubChem (CID 2743880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).