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

C10H12N6O2S — CID 19715883

IUPAC3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N6O2S/c1-3-4-15-8(2)12-13-10(15)19-7-14-6-9(5-11-14)16(17)18/h3,5-6H,1,4,7H2,2H3
InChIKeyKLBYEOHMVCMOPR-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.63
Rot. Bonds6

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

3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19715883) has the molecular formula C10H12N6O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19715883
Molecular FormulaC10H12N6O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N6O2S/c1-3-4-15-8(2)12-13-10(15)19-7-14-6-9(5-11-14)16(17)18/h3,5-6H,1,4,7H2,2H3
InChIKeyKLBYEOHMVCMOPR-UHFFFAOYSA-N
XLogP1.63
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19715883) is 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(C)nnc1SCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is KLBYEOHMVCMOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S/c1-3-4-15-8(2)12-13-10(15)19-7-14-6-9(5-11-14)16(17)18/h3,5-6H,1,4,7H2,2H3.
What are the key properties of 3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 280.31 g/mol, XLogP of 1.63, 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-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19715883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).