2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine

C6H5N7O2S — CID 133466943

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine
SMILESCn1nnnc1Sc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C6H5N7O2S/c1-12-6(9-10-11-12)16-5-7-2-4(3-8-5)13(14)15/h2-3H,1H3
InChIKeyKCDVHIRNDNVISQ-UHFFFAOYSA-N
MW239.22 g/mol
LogP0.06
Rot. Bonds3

About 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine

2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine (PubChem CID 133466943) has the molecular formula C6H5N7O2S and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine
PubChem CID133466943
Molecular FormulaC6H5N7O2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine
SMILESCn1nnnc1Sc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C6H5N7O2S/c1-12-6(9-10-11-12)16-5-7-2-4(3-8-5)13(14)15/h2-3H,1H3
InChIKeyKCDVHIRNDNVISQ-UHFFFAOYSA-N
XLogP0.06
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine
CID 133467455
3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
CID 170761196
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467749
(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
CID 78952066
5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752169
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 4719571
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467870
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide
CID 2104328
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761814
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine (CID 133466943) is 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine is Cn1nnnc1Sc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine?
The InChIKey is KCDVHIRNDNVISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N7O2S/c1-12-6(9-10-11-12)16-5-7-2-4(3-8-5)13(14)15/h2-3H,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine?
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine has a molecular weight of 239.22 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine is sourced from PubChem (CID 133466943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).