1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole

C12H14N4O4S — CID 75508409

IUPAC1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole
SMILESCc1cccc(S(=O)(=O)CCCn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C12H14N4O4S/c1-10-4-2-5-11(8-10)21(19,20)7-3-6-15-9-13-12(14-15)16(17)18/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyLILWRTRPSCWMED-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.36
Rot. Bonds6

About 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole

1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole (PubChem CID 75508409) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole
PubChem CID75508409
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole
SMILESCc1cccc(S(=O)(=O)CCCn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C12H14N4O4S/c1-10-4-2-5-11(8-10)21(19,20)7-3-6-15-9-13-12(14-15)16(17)18/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyLILWRTRPSCWMED-UHFFFAOYSA-N
XLogP1.36
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.36
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-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 84599875
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
2-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]propan-2-amine
CID 61387905
N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058565
4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 75508486
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
CID 86794877
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609
2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one
CID 167910490
5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one
CID 167967310

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole (CID 75508409) is 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole is Cc1cccc(S(=O)(=O)CCCn2cnc([N+](=O)[O-])n2)c1.
What is the InChIKey of 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole?
The InChIKey is LILWRTRPSCWMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-10-4-2-5-11(8-10)21(19,20)7-3-6-15-9-13-12(14-15)16(17)18/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole?
1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole has a molecular weight of 310.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 75508409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).