5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole

C12H15N5O2S — CID 40855787

IUPAC5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1S[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2S/c1-8(2)16-12(13-14-15-16)20-9(3)10-5-4-6-11(7-10)17(18)19/h4-9H,1-3H3/t9-/m1/s1
InChIKeyFOEYYUPZAVTKHV-SECBINFHSA-N
MW293.35 g/mol
LogP3.02
Rot. Bonds5

About 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole

5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole (PubChem CID 40855787) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
PubChem CID40855787
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1S[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2S/c1-8(2)16-12(13-14-15-16)20-9(3)10-5-4-6-11(7-10)17(18)19/h4-9H,1-3H3/t9-/m1/s1
InChIKeyFOEYYUPZAVTKHV-SECBINFHSA-N
XLogP3.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
CID 8684651
1-(4-methylphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]tetrazole
CID 51225272
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 8971329
5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 17408580
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668
3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole
CID 25439389
3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18091192

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole?
The IUPAC name of 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole (CID 40855787) is 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole.
What is the SMILES notation for 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole?
The canonical SMILES for 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole is CC(C)n1nnnc1S[C@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole?
The InChIKey is FOEYYUPZAVTKHV-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8(2)16-12(13-14-15-16)20-9(3)10-5-4-6-11(7-10)17(18)19/h4-9H,1-3H3/t9-/m1/s1.
What are the key properties of 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole?
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole has a molecular weight of 293.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole is sourced from PubChem (CID 40855787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).