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

C15H15N5O2S2 — CID 18708666

IUPAC2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
SMILESCC(C)(C)c1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccccc1
InChIInChI=1S/C15H15N5O2S2/c1-15(2,3)12-17-18-13(19(12)10-7-5-4-6-8-10)24-14-16-9-11(23-14)20(21)22/h4-9H,1-3H3
InChIKeyCOBFANBIOZOFHJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.08
Rot. Bonds4

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

2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole (PubChem CID 18708666) has the molecular formula C15H15N5O2S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
PubChem CID18708666
Molecular FormulaC15H15N5O2S2
Molecular Weight361.45 g/mol
Exact Mass361.07
IUPAC Name2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
SMILESCC(C)(C)c1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccccc1
InChIInChI=1S/C15H15N5O2S2/c1-15(2,3)12-17-18-13(19(12)10-7-5-4-6-8-10)24-14-16-9-11(23-14)20(21)22/h4-9H,1-3H3
InChIKeyCOBFANBIOZOFHJ-UHFFFAOYSA-N
XLogP4.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
The IUPAC name of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole (CID 18708666) is 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
The canonical SMILES for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole is CC(C)(C)c1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
The InChIKey is COBFANBIOZOFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S2/c1-15(2,3)12-17-18-13(19(12)10-7-5-4-6-8-10)24-14-16-9-11(23-14)20(21)22/h4-9H,1-3H3.
What are the key properties of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole has a molecular weight of 361.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole is sourced from PubChem (CID 18708666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).