3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline

C9H9N5O2S — CID 80883582

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
SMILESCn1cnnc1Sc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S/c1-13-5-11-12-9(13)17-7-4-2-3-6(10)8(7)14(15)16/h2-5H,10H2,1H3
InChIKeyKHORRTBZFMDDLU-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.46
Rot. Bonds3

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline (PubChem CID 80883582) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
PubChem CID80883582
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
SMILESCn1cnnc1Sc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S/c1-13-5-11-12-9(13)17-7-4-2-3-6(10)8(7)14(15)16/h2-5H,10H2,1H3
InChIKeyKHORRTBZFMDDLU-UHFFFAOYSA-N
XLogP1.46
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80882468
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
2-nitro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)aniline
CID 80869993
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 43189336
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 28602383
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895166
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 56761364
2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885581
1-[2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 43286360
[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 62496319
8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline
CID 2871244

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline (CID 80883582) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline is Cn1cnnc1Sc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline?
The InChIKey is KHORRTBZFMDDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-13-5-11-12-9(13)17-7-4-2-3-6(10)8(7)14(15)16/h2-5H,10H2,1H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline has a molecular weight of 251.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline is sourced from PubChem (CID 80883582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).