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

C12H16N6O2S — CID 17371606

IUPAC3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C1CC1
InChIInChI=1S/C12H16N6O2S/c1-2-5-17-11(9-3-4-9)14-15-12(17)21-8-16-7-10(6-13-16)18(19)20/h6-7,9H,2-5,8H2,1H3
InChIKeyFWRBZUBBNDDUSL-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.42
Rot. Bonds7

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

3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole (PubChem CID 17371606) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole
PubChem CID17371606
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C1CC1
InChIInChI=1S/C12H16N6O2S/c1-2-5-17-11(9-3-4-9)14-15-12(17)21-8-16-7-10(6-13-16)18(19)20/h6-7,9H,2-5,8H2,1H3
InChIKeyFWRBZUBBNDDUSL-UHFFFAOYSA-N
XLogP2.42
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole (CID 17371606) is 3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole is CCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C1CC1.
What is the InChIKey of 3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The InChIKey is FWRBZUBBNDDUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-2-5-17-11(9-3-4-9)14-15-12(17)21-8-16-7-10(6-13-16)18(19)20/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole?
3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole has a molecular weight of 308.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 17371606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).