4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole

C19H18N6S — CID 2767891

IUPAC4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIInChI=1S/C19H18N6S/c1-3-13-26-19-22-21-17(23(19)2)16-14-20-25(15-9-5-4-6-10-15)18(16)24-11-7-8-12-24/h3-12,14H,1,13H2,2H3
InChIKeyHSICKIXOLVKQBG-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.74
Rot. Bonds6

About 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole

4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 2767891) has the molecular formula C19H18N6S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID2767891
Molecular FormulaC19H18N6S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC Name4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIInChI=1S/C19H18N6S/c1-3-13-26-19-22-21-17(23(19)2)16-14-20-25(15-9-5-4-6-10-15)18(16)24-11-7-8-12-24/h3-12,14H,1,13H2,2H3
InChIKeyHSICKIXOLVKQBG-UHFFFAOYSA-N
XLogP3.74
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 2767891) is 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C.
What is the InChIKey of 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is HSICKIXOLVKQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S/c1-3-13-26-19-22-21-17(23(19)2)16-14-20-25(15-9-5-4-6-10-15)18(16)24-11-7-8-12-24/h3-12,14H,1,13H2,2H3.
What are the key properties of 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 362.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2767891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).