3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline

C9H9N5O2S — CID 80883786

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
SMILESCn1cnnc1Sc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O2S/c1-13-5-11-12-9(13)17-8-3-6(10)2-7(4-8)14(15)16/h2-5H,10H2,1H3
InChIKeySYXDJEDOQHBRKN-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.46
Rot. Bonds3

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline (PubChem CID 80883786) 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]-5-nitroaniline.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
PubChem CID80883786
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
SMILESCn1cnnc1Sc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O2S/c1-13-5-11-12-9(13)17-8-3-6(10)2-7(4-8)14(15)16/h2-5H,10H2,1H3
InChIKeySYXDJEDOQHBRKN-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

3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191510
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide
CID 25418619
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80883582
5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80883642
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 56761364
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
CID 102926909
3-(4-bromophenyl)sulfanyl-5-nitroaniline
CID 80893175
3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole
CID 1259470
8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline
CID 2871244
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
methyl 2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 61307726

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline (CID 80883786) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline is Cn1cnnc1Sc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline?
The InChIKey is SYXDJEDOQHBRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-13-5-11-12-9(13)17-8-3-6(10)2-7(4-8)14(15)16/h2-5H,10H2,1H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-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]-5-nitroaniline is sourced from PubChem (CID 80883786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).