sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate

C14H10N5NaO3S — CID 21233386

IUPACsodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(SCc2nnnn2-c2ccccc2)c1.[Na+]
InChIInChI=1S/C14H11N5O3S.Na/c20-12-7-6-11(19(21)22)8-13(12)23-9-14-15-16-17-18(14)10-4-2-1-3-5-10;/h1-8,20H,9H2;/q;+1/p-1
InChIKeyUSIOTVIKRKWHRP-UHFFFAOYSA-M
MW351.32 g/mol
LogP-1.06
Rot. Bonds5

About sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate

sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate (PubChem CID 21233386) has the molecular formula C14H10N5NaO3S and a molecular weight of 351.32 g/mol. Its IUPAC name is sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate.

Molecular Properties

Compound Namesodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
PubChem CID21233386
Molecular FormulaC14H10N5NaO3S
Molecular Weight351.32 g/mol
Exact Mass351.04
IUPAC Namesodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(SCc2nnnn2-c2ccccc2)c1.[Na+]
InChIInChI=1S/C14H11N5O3S.Na/c20-12-7-6-11(19(21)22)8-13(12)23-9-14-15-16-17-18(14)10-4-2-1-3-5-10;/h1-8,20H,9H2;/q;+1/p-1
InChIKeyUSIOTVIKRKWHRP-UHFFFAOYSA-M
XLogP-1.06
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-1.06
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

5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302821
5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302280
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
disodium;4-nitro-2-[(5-nitro-2-oxidophenyl)disulfanyl]phenolate
CID 169434656
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208288
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenol
CID 104590232
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43394593
N-[(3-nitrophenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333301
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine
CID 3131954

Frequently Asked Questions

What is the IUPAC name of sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate?
The IUPAC name of sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate (CID 21233386) is sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate.
What is the SMILES notation for sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate?
The canonical SMILES for sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate is O=[N+]([O-])c1ccc([O-])c(SCc2nnnn2-c2ccccc2)c1.[Na+].
What is the InChIKey of sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate?
The InChIKey is USIOTVIKRKWHRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N5O3S.Na/c20-12-7-6-11(19(21)22)8-13(12)23-9-14-15-16-17-18(14)10-4-2-1-3-5-10;/h1-8,20H,9H2;/q;+1/p-1.
What are the key properties of sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate?
sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate has a molecular weight of 351.32 g/mol, XLogP of -1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate is sourced from PubChem (CID 21233386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).