5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole

C14H17N5O3S — CID 51083221

IUPAC5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
SMILESCc1c(CSc2nnnn2CC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3S/c1-10-11(4-2-6-13(10)19(20)21)9-23-14-15-16-17-18(14)8-12-5-3-7-22-12/h2,4,6,12H,3,5,7-9H2,1H3
InChIKeyACZQJBZCYRTFIO-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.36
Rot. Bonds6

About 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole

5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole (PubChem CID 51083221) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole.

Molecular Properties

Compound Name5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
PubChem CID51083221
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
SMILESCc1c(CSc2nnnn2CC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3S/c1-10-11(4-2-6-13(10)19(20)21)9-23-14-15-16-17-18(14)8-12-5-3-7-22-12/h2,4,6,12H,3,5,7-9H2,1H3
InChIKeyACZQJBZCYRTFIO-UHFFFAOYSA-N
XLogP2.36
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.36
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

N-(2,6-dimethylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259079
5-nitro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpyridine
CID 16605629
[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
CID 24508498
5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
CID 24508487
5-chloro-2-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 75498623
6-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24523086
4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
CID 24508502
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 41139060
N-benzhydryl-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46672976
2-cyclopropyl-4-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 75433529
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 24653172
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51259109

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole?
The IUPAC name of 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole (CID 51083221) is 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole.
What is the SMILES notation for 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole?
The canonical SMILES for 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole is Cc1c(CSc2nnnn2CC2CCCO2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole?
The InChIKey is ACZQJBZCYRTFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-10-11(4-2-6-13(10)19(20)21)9-23-14-15-16-17-18(14)8-12-5-3-7-22-12/h2,4,6,12H,3,5,7-9H2,1H3.
What are the key properties of 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole?
5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole has a molecular weight of 335.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole is sourced from PubChem (CID 51083221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).