3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole

C10H14N6O2S — CID 17371608

IUPAC3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(C)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N6O2S/c1-3-4-15-8(2)12-13-10(15)19-7-14-6-9(5-11-14)16(17)18/h5-6H,3-4,7H2,1-2H3
InChIKeyKJQKHBILMOUWHM-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.85
Rot. Bonds6

About 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole

3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole (PubChem CID 17371608) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole
PubChem CID17371608
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(C)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N6O2S/c1-3-4-15-8(2)12-13-10(15)19-7-14-6-9(5-11-14)16(17)18/h5-6H,3-4,7H2,1-2H3
InChIKeyKJQKHBILMOUWHM-UHFFFAOYSA-N
XLogP1.85
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[1-(4-Nitropyrazol-1-yl)cyclopropyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 169795156
3-[(1R)-1-(4-nitropyrazol-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 176393119
5-[1-(4-Nitropyrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 176393162
3-[(1S)-3,3-difluoro-1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 176393205
3-[(1S)-1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 176393228
3-[(1R)-1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 176393281
4-(cyclopropylmethyl)-3-[(1S)-3,3-difluoro-1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-1,2,4-triazole
CID 176393302
3-[(1S)-1-(4-nitropyrazol-1-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 176393375
4-Methyl-3-(1-methyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2821305
2-[(4-Nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole
CID 94737605
3-Ethyl-6-[2-(4-nitro-1H-pyrazol-1-YL)ethyl][1,2,4]triazolo[3,4-B][1,3,4]thiadiazole
CID 19616292
3-Ethyl-5-(4-nitro-1H-pyrazol-1-yl)-4H-1,2,4-triazol-4-amine
CID 46299028

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole (CID 17371608) is 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole is CCCn1c(C)nnc1SCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The InChIKey is KJQKHBILMOUWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-3-4-15-8(2)12-13-10(15)19-7-14-6-9(5-11-14)16(17)18/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole?
3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole has a molecular weight of 282.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 17371608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).