5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole

C13H12F3N5O3S — CID 24508487

IUPAC5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnnn1CC1CCCO1
InChIInChI=1S/C13H12F3N5O3S/c14-13(15,16)8-3-4-11(10(6-8)21(22)23)25-12-17-18-19-20(12)7-9-2-1-5-24-9/h3-4,6,9H,1-2,5,7H2
InChIKeyNKFILBZDOBTTAS-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.93
Rot. Bonds5

About 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole

5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole (PubChem CID 24508487) has the molecular formula C13H12F3N5O3S and a molecular weight of 375.33 g/mol. Its IUPAC name is 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole.

Molecular Properties

Compound Name5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
PubChem CID24508487
Molecular FormulaC13H12F3N5O3S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC Name5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnnn1CC1CCCO1
InChIInChI=1S/C13H12F3N5O3S/c14-13(15,16)8-3-4-11(10(6-8)21(22)23)25-12-17-18-19-20(12)7-9-2-1-5-24-9/h3-4,6,9H,1-2,5,7H2
InChIKeyNKFILBZDOBTTAS-UHFFFAOYSA-N
XLogP2.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.93
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

[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
CID 24508498
4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
CID 24508502
4-chloro-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24508507
5-nitro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpyridine
CID 16605629
5-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 74627392
5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 51083221
2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 25351998
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 41083900
2-fluoro-6-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylbenzonitrile
CID 51322515
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 41144173
4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 24567112
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863

Frequently Asked Questions

What is the IUPAC name of 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole?
The IUPAC name of 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole (CID 24508487) is 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole.
What is the SMILES notation for 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole?
The canonical SMILES for 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnnn1CC1CCCO1.
What is the InChIKey of 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole?
The InChIKey is NKFILBZDOBTTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3S/c14-13(15,16)8-3-4-11(10(6-8)21(22)23)25-12-17-18-19-20(12)7-9-2-1-5-24-9/h3-4,6,9H,1-2,5,7H2.
What are the key properties of 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole?
5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole has a molecular weight of 375.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole is sourced from PubChem (CID 24508487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).