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

C12H12N8O2S — CID 944369

IUPAC1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
SMILESCc1ccc(C)c(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c1
InChIInChI=1S/C12H12N8O2S/c1-7-4-5-8(2)9(6-7)19-12(14-16-17-19)23-11-13-10(20(21)22)15-18(11)3/h4-6H,1-3H3
InChIKeyDJUKKTLAOTXVJG-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.47
Rot. Bonds4

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

1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole (PubChem CID 944369) has the molecular formula C12H12N8O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
PubChem CID944369
Molecular FormulaC12H12N8O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
SMILESCc1ccc(C)c(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c1
InChIInChI=1S/C12H12N8O2S/c1-7-4-5-8(2)9(6-7)19-12(14-16-17-19)23-11-13-10(20(21)22)15-18(11)3/h4-6H,1-3H3
InChIKeyDJUKKTLAOTXVJG-UHFFFAOYSA-N
XLogP1.47
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole
CID 1017547
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CID 2007155
1-(2,5-dimethylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 2649844
1-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 8692804
1-cyclohexyl-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
CID 1267474
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 18777070
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide
CID 7877741
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
1-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]tetrazole
CID 7878057
2-[(1S)-1-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135807982
5-(4-chloro-2-nitrophenyl)sulfanyl-1-(2-methylphenyl)tetrazole
CID 9110718

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
The IUPAC name of 1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole (CID 944369) is 1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
The canonical SMILES for 1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole is Cc1ccc(C)c(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
The InChIKey is DJUKKTLAOTXVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8O2S/c1-7-4-5-8(2)9(6-7)19-12(14-16-17-19)23-11-13-10(20(21)22)15-18(11)3/h4-6H,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole has a molecular weight of 332.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole is sourced from PubChem (CID 944369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).