1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole

C17H17N5O3S — CID 26650225

IUPAC1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C17H17N5O3S/c1-11-5-4-6-12(2)16(11)21-17(18-19-20-21)26-10-13-9-14(22(23)24)7-8-15(13)25-3/h4-9H,10H2,1-3H3
InChIKeyPBINDSJHBPQGKJ-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.49
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole

1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole (PubChem CID 26650225) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
PubChem CID26650225
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C17H17N5O3S/c1-11-5-4-6-12(2)16(11)21-17(18-19-20-21)26-10-13-9-14(22(23)24)7-8-15(13)25-3/h4-9H,10H2,1-3H3
InChIKeyPBINDSJHBPQGKJ-UHFFFAOYSA-N
XLogP3.49
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.49
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

1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861158
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole
CID 60558715
5-[(2-methoxyphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647181

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole (CID 26650225) is 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole is COc1ccc([N+](=O)[O-])cc1CSc1nnnn1-c1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is PBINDSJHBPQGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-11-5-4-6-12(2)16(11)21-17(18-19-20-21)26-10-13-9-14(22(23)24)7-8-15(13)25-3/h4-9H,10H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole?
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 371.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 26650225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).