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

C9H9N5O2S — CID 900999

IUPAC1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
SMILESCn1nnnc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S/c1-13-9(10-11-12-13)17-6-7-4-2-3-5-8(7)14(15)16/h2-5H,6H2,1H3
InChIKeyYMIIOZSXFDNDMS-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.41
Rot. Bonds4

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

1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole (PubChem CID 900999) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
PubChem CID900999
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
SMILESCn1nnnc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S/c1-13-9(10-11-12-13)17-6-7-4-2-3-5-8(7)14(15)16/h2-5H,6H2,1H3
InChIKeyYMIIOZSXFDNDMS-UHFFFAOYSA-N
XLogP1.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.41
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

1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 35189833
1-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 26576878
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 727587
N-ethyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitroaniline
CID 62188384
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole
CID 14066214
3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 57475390
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-3-ium
CID 139649479
1-[4-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602876
N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003618

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole (CID 900999) is 1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole is Cn1nnnc1SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is YMIIOZSXFDNDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-13-9(10-11-12-13)17-6-7-4-2-3-5-8(7)14(15)16/h2-5H,6H2,1H3.
What are the key properties of 1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole?
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 251.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 900999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).