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

C16H10N6O2S2 — CID 42618080

IUPAC5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2nnc(-c3ccncc3)n2-c2ccccc2)s1
InChIInChI=1S/C16H10N6O2S2/c23-22(24)13-10-18-16(25-13)26-15-20-19-14(11-6-8-17-9-7-11)21(15)12-4-2-1-3-5-12/h1-10H
InChIKeyRVPLHQNDASXQLW-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.85
Rot. Bonds5

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

5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (PubChem CID 42618080) has the molecular formula C16H10N6O2S2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
PubChem CID42618080
Molecular FormulaC16H10N6O2S2
Molecular Weight382.43 g/mol
Exact Mass382.03
IUPAC Name5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2nnc(-c3ccncc3)n2-c2ccccc2)s1
InChIInChI=1S/C16H10N6O2S2/c23-22(24)13-10-18-16(25-13)26-15-20-19-14(11-6-8-17-9-7-11)21(15)12-4-2-1-3-5-12/h1-10H
InChIKeyRVPLHQNDASXQLW-UHFFFAOYSA-N
XLogP3.85
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (CID 42618080) is 5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is O=[N+]([O-])c1cnc(Sc2nnc(-c3ccncc3)n2-c2ccccc2)s1.
What is the InChIKey of 5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The InChIKey is RVPLHQNDASXQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O2S2/c23-22(24)13-10-18-16(25-13)26-15-20-19-14(11-6-8-17-9-7-11)21(15)12-4-2-1-3-5-12/h1-10H.
What are the key properties of 5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole has a molecular weight of 382.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 42618080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).