5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole

C17H16N6O7S — CID 90683163

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole
SMILESCOc1cc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C17H16N6O7S/c1-28-14-7-11(8-15(29-2)16(14)30-3)21-17(18-19-20-21)31-9-10-4-12(22(24)25)6-13(5-10)23(26)27/h4-8H,9H2,1-3H3
InChIKeyBIHJWWXVDADLKF-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.80
Rot. Bonds9

About 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole (PubChem CID 90683163) has the molecular formula C17H16N6O7S and a molecular weight of 448.42 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole
PubChem CID90683163
Molecular FormulaC17H16N6O7S
Molecular Weight448.42 g/mol
Exact Mass448.08
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole
SMILESCOc1cc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C17H16N6O7S/c1-28-14-7-11(8-15(29-2)16(14)30-3)21-17(18-19-20-21)31-9-10-4-12(22(24)25)6-13(5-10)23(26)27/h4-8H,9H2,1-3H3
InChIKeyBIHJWWXVDADLKF-UHFFFAOYSA-N
XLogP2.80
TPSA157.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
1-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 26576878
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
1-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 8692804
6-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 162717000
5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319142
1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 1249634
5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole
CID 43247247
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole (CID 90683163) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole is COc1cc(-n2nnnc2SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole?
The InChIKey is BIHJWWXVDADLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O7S/c1-28-14-7-11(8-15(29-2)16(14)30-3)21-17(18-19-20-21)31-9-10-4-12(22(24)25)6-13(5-10)23(26)27/h4-8H,9H2,1-3H3.
What are the key properties of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole?
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole has a molecular weight of 448.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(3,4,5-trimethoxyphenyl)tetrazole is sourced from PubChem (CID 90683163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).