5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole

C10H11N5O3S — CID 692001

IUPAC5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCOc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3S/c1-14-10(11-12-13-14)19-6-7-3-4-9(18-2)8(5-7)15(16)17/h3-5H,6H2,1-2H3
InChIKeyWCZPIPRYSNPQIK-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.42
Rot. Bonds5

About 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole

5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole (PubChem CID 692001) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole
PubChem CID692001
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCOc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3S/c1-14-10(11-12-13-14)19-6-7-3-4-9(18-2)8(5-7)15(16)17/h3-5H,6H2,1-2H3
InChIKeyWCZPIPRYSNPQIK-UHFFFAOYSA-N
XLogP1.42
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.42
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

3-(4-Methoxy-3-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 799675
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
3-(4-Methoxy-3-nitro-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 799689
3-({3-nitro-4-methoxybenzyl}sulfanyl)-4-methyl-4H-1,2,4-triazole
CID 1203077
1-Benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 562993
5-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 2059462
3-[(4-butoxy-3-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2294940
Cambridge id 7116659
CID 40453443
5-[(4-Methoxy-3,5-dinitrophenyl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 172442057
1-Cyclohexyl-5-[(4-methoxy-3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 172445469
5-[(4-Methoxy-3,5-dinitrophenyl)methylsulfanyl]-1-phenyltetrazole
CID 172464667
1-Cyclohexyl-5-[(2-methoxy-3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 172471623

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole (CID 692001) is 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole is COc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole?
The InChIKey is WCZPIPRYSNPQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-14-10(11-12-13-14)19-6-7-3-4-9(18-2)8(5-7)15(16)17/h3-5H,6H2,1-2H3.
What are the key properties of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole?
5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole has a molecular weight of 281.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 692001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).