2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole

C10H7N5O2S2 — CID 25250348

IUPAC2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
SMILESCn1nc([N+](=O)[O-])nc1Sc1nc2ccccc2s1
InChIInChI=1S/C10H7N5O2S2/c1-14-9(12-8(13-14)15(16)17)19-10-11-6-4-2-3-5-7(6)18-10/h2-5H,1H3
InChIKeySFTBSMJPTXDTCJ-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.48
Rot. Bonds3

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

2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole (PubChem CID 25250348) has the molecular formula C10H7N5O2S2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
PubChem CID25250348
Molecular FormulaC10H7N5O2S2
Molecular Weight293.33 g/mol
Exact Mass293.00
IUPAC Name2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
SMILESCn1nc([N+](=O)[O-])nc1Sc1nc2ccccc2s1
InChIInChI=1S/C10H7N5O2S2/c1-14-9(12-8(13-14)15(16)17)19-10-11-6-4-2-3-5-7(6)18-10/h2-5H,1H3
InChIKeySFTBSMJPTXDTCJ-UHFFFAOYSA-N
XLogP2.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(1-methyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707851
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
azanium 4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dinitrobenzoate
CID 132802391
2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
CID 3391492
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride
CID 110184394
[5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 63758237
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707808
4-(1,3-benzothiazol-2-ylsulfanyl)-5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 122197338
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
CID 3314152
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
CID 3278642

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole (CID 25250348) is 2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole is Cn1nc([N+](=O)[O-])nc1Sc1nc2ccccc2s1.
What is the InChIKey of 2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
The InChIKey is SFTBSMJPTXDTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2S2/c1-14-9(12-8(13-14)15(16)17)19-10-11-6-4-2-3-5-7(6)18-10/h2-5H,1H3.
What are the key properties of 2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole?
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole has a molecular weight of 293.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 25250348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).