5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole

C11H13N5O2S — CID 17408580

IUPAC5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N5O2S/c1-8(2)15-11(12-13-14-15)19-7-9-3-5-10(6-4-9)16(17)18/h3-6,8H,7H2,1-2H3
InChIKeyYXWCVKOGKBAUGE-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.45
Rot. Bonds5

About 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole

5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole (PubChem CID 17408580) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
PubChem CID17408580
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N5O2S/c1-8(2)15-11(12-13-14-15)19-7-9-3-5-10(6-4-9)16(17)18/h3-6,8H,7H2,1-2H3
InChIKeyYXWCVKOGKBAUGE-UHFFFAOYSA-N
XLogP2.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.45
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'}

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Related Compounds

5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 52520760
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
1-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 8692804
N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139065
1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 1249634
N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428401
N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139007
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole?
The IUPAC name of 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole (CID 17408580) is 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole.
What is the SMILES notation for 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole?
The canonical SMILES for 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole is CC(C)n1nnnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole?
The InChIKey is YXWCVKOGKBAUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-8(2)15-11(12-13-14-15)19-7-9-3-5-10(6-4-9)16(17)18/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole?
5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole has a molecular weight of 279.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole is sourced from PubChem (CID 17408580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).