4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole

C20H29N5 — CID 135215965

IUPAC4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole
SMILESCC(C)c1c[nH]c(CC(C)c2ccc(CC(C)c3nncn3C)[nH]2)c1
InChIInChI=1S/C20H29N5/c1-13(2)16-10-18(21-11-16)8-14(3)19-7-6-17(23-19)9-15(4)20-24-22-12-25(20)5/h6-7,10-15,21,23H,8-9H2,1-5H3
InChIKeyFWGRSCYOIVTOCB-UHFFFAOYSA-N
MW339.49 g/mol
LogP4.29
Rot. Bonds7

About 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole

4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole (PubChem CID 135215965) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole
PubChem CID135215965
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole
SMILESCC(C)c1c[nH]c(CC(C)c2ccc(CC(C)c3nncn3C)[nH]2)c1
InChIInChI=1S/C20H29N5/c1-13(2)16-10-18(21-11-16)8-14(3)19-7-6-17(23-19)9-15(4)20-24-22-12-25(20)5/h6-7,10-15,21,23H,8-9H2,1-5H3
InChIKeyFWGRSCYOIVTOCB-UHFFFAOYSA-N
XLogP4.29
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole (CID 135215965) is 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole is CC(C)c1c[nH]c(CC(C)c2ccc(CC(C)c3nncn3C)[nH]2)c1.
What is the InChIKey of 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole?
The InChIKey is FWGRSCYOIVTOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-13(2)16-10-18(21-11-16)8-14(3)19-7-6-17(23-19)9-15(4)20-24-22-12-25(20)5/h6-7,10-15,21,23H,8-9H2,1-5H3.
What are the key properties of 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole?
4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole has a molecular weight of 339.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-[5-[1-(4-propan-2-yl-1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 135215965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).