3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline

C12H15N5O2S — CID 104604994

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Sc2ncnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2S/c1-3-7-13-9-5-4-6-10(11(9)17(18)19)20-12-14-8-15-16(12)2/h4-6,8,13H,3,7H2,1-2H3
InChIKeyTXOZXOVFERMZKA-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.70
Rot. Bonds6

About 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline (PubChem CID 104604994) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
PubChem CID104604994
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Sc2ncnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2S/c1-3-7-13-9-5-4-6-10(11(9)17(18)19)20-12-14-8-15-16(12)2/h4-6,8,13H,3,7H2,1-2H3
InChIKeyTXOZXOVFERMZKA-UHFFFAOYSA-N
XLogP2.70
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 104602705
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 115384361
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-nitro-N-propylaniline
CID 80893135
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80882468
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
CID 107765784
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168
3-cyclohexylsulfanyl-2-nitro-N-propylaniline
CID 80885473
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 80884589
3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
CID 106598559

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline (CID 104604994) is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline is CCCNc1cccc(Sc2ncnn2C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline?
The InChIKey is TXOZXOVFERMZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-3-7-13-9-5-4-6-10(11(9)17(18)19)20-12-14-8-15-16(12)2/h4-6,8,13H,3,7H2,1-2H3.
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline?
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline has a molecular weight of 293.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline is sourced from PubChem (CID 104604994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).