5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline

C8H8N6O2S — CID 106752169

IUPAC5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C8H8N6O2S/c1-13-8(10-11-12-13)17-5-2-3-7(14(15)16)6(9)4-5/h2-4H,9H2,1H3
InChIKeyYRCGMGDEGLJVNM-UHFFFAOYSA-N
MW252.26 g/mol
LogP0.85
Rot. Bonds3

About 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline

5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline (PubChem CID 106752169) has the molecular formula C8H8N6O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline.

Molecular Properties

Compound Name5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
PubChem CID106752169
Molecular FormulaC8H8N6O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C8H8N6O2S/c1-13-8(10-11-12-13)17-5-2-3-7(14(15)16)6(9)4-5/h2-4H,9H2,1H3
InChIKeyYRCGMGDEGLJVNM-UHFFFAOYSA-N
XLogP0.85
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752180
3-(1-methyltetrazol-5-yl)sulfanylaniline
CID 60875770
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
CID 106752181
(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
CID 78952066
5-(4-fluorophenyl)sulfanyl-2-nitroaniline
CID 22180725
4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline
CID 63678022
3-amino-6-(1-methyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one
CID 43586903
5-(4-iodophenyl)sulfanyl-1-methyltetrazole
CID 130196299
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine
CID 133466943
2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 81293775
2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 107279701

Frequently Asked Questions

What is the IUPAC name of 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline?
The IUPAC name of 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline (CID 106752169) is 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline.
What is the SMILES notation for 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline?
The canonical SMILES for 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline is Cn1nnnc1Sc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline?
The InChIKey is YRCGMGDEGLJVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2S/c1-13-8(10-11-12-13)17-5-2-3-7(14(15)16)6(9)4-5/h2-4H,9H2,1H3.
What are the key properties of 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline?
5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline has a molecular weight of 252.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline is sourced from PubChem (CID 106752169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).