5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole

C28H22N10O6S2 — CID 146319142

IUPAC5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1.O=[N+]([O-])c1cccc(CSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C14H11N5O4S.C14H11N5O2S/c20-19(21)13-8-4-5-11(9-13)10-24(22,23)14-15-16-17-18(14)12-6-2-1-3-7-12;20-19(21)13-8-4-5-11(9-13)10-22-14-15-16-17-18(14)12-6-2-1-3-7-12/h1-9H,10H2;1-9H,10H2
InChIKeyCSDCTSHDYMZUAZ-UHFFFAOYSA-N
MW658.68 g/mol
LogP4.41
Rot. Bonds10

About 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole

5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole (PubChem CID 146319142) has the molecular formula C28H22N10O6S2 and a molecular weight of 658.68 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
PubChem CID146319142
Molecular FormulaC28H22N10O6S2
Molecular Weight658.68 g/mol
Exact Mass658.12
IUPAC Name5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1.O=[N+]([O-])c1cccc(CSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C14H11N5O4S.C14H11N5O2S/c20-19(21)13-8-4-5-11(9-13)10-24(22,23)14-15-16-17-18(14)12-6-2-1-3-7-12;20-19(21)13-8-4-5-11(9-13)10-22-14-15-16-17-18(14)12-6-2-1-3-7-12/h1-9H,10H2;1-9H,10H2
InChIKeyCSDCTSHDYMZUAZ-UHFFFAOYSA-N
XLogP4.41
TPSA207.62 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333301
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
5-[(3-phenoxyphenyl)methylsulfanyl]-1-phenyltetrazole
CID 2231014
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione
CID 71343927
5-(3-nitropropylsulfonyl)-1-phenyltetrazole
CID 72722820
1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 1249634

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole?
The IUPAC name of 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole (CID 146319142) is 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole is O=[N+]([O-])c1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1.O=[N+]([O-])c1cccc(CSc2nnnn2-c2ccccc2)c1.
What is the InChIKey of 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole?
The InChIKey is CSDCTSHDYMZUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S.C14H11N5O2S/c20-19(21)13-8-4-5-11(9-13)10-24(22,23)14-15-16-17-18(14)12-6-2-1-3-7-12;20-19(21)13-8-4-5-11(9-13)10-22-14-15-16-17-18(14)12-6-2-1-3-7-12/h1-9H,10H2;1-9H,10H2.
What are the key properties of 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole?
5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole has a molecular weight of 658.68 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole is sourced from PubChem (CID 146319142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).