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

C9H11N5O2S2 — CID 18708082

IUPAC2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
SMILESCCCCn1cnnc1Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H11N5O2S2/c1-2-3-4-13-6-11-12-8(13)18-9-10-5-7(17-9)14(15)16/h5-6H,2-4H2,1H3
InChIKeyHXJCSNUCXSBUSZ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.59
Rot. Bonds6

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

2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole (PubChem CID 18708082) has the molecular formula C9H11N5O2S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
PubChem CID18708082
Molecular FormulaC9H11N5O2S2
Molecular Weight285.35 g/mol
Exact Mass285.04
IUPAC Name2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
SMILESCCCCn1cnnc1Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H11N5O2S2/c1-2-3-4-13-6-11-12-8(13)18-9-10-5-7(17-9)14(15)16/h5-6H,2-4H2,1H3
InChIKeyHXJCSNUCXSBUSZ-UHFFFAOYSA-N
XLogP2.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.59
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-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
The IUPAC name of 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole (CID 18708082) is 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
The canonical SMILES for 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole is CCCCn1cnnc1Sc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
The InChIKey is HXJCSNUCXSBUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S2/c1-2-3-4-13-6-11-12-8(13)18-9-10-5-7(17-9)14(15)16/h5-6H,2-4H2,1H3.
What are the key properties of 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole?
2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole has a molecular weight of 285.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole is sourced from PubChem (CID 18708082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).