1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole

C18H20N8 — CID 72879526

IUPAC1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESCCCn1nc(Cn2cncn2)nc1-c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H20N8/c1-2-8-26-18(22-17(23-26)12-25-14-19-13-21-25)16-6-3-5-15(10-16)11-24-9-4-7-20-24/h3-7,9-10,13-14H,2,8,11-12H2,1H3
InChIKeyRPYZXAMBDJMSCA-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.24
Rot. Bonds7

About 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole

1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (PubChem CID 72879526) has the molecular formula C18H20N8 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
PubChem CID72879526
Molecular FormulaC18H20N8
Molecular Weight348.41 g/mol
Exact Mass348.18
IUPAC Name1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESCCCn1nc(Cn2cncn2)nc1-c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H20N8/c1-2-8-26-18(22-17(23-26)12-25-14-19-13-21-25)16-6-3-5-15(10-16)11-24-9-4-7-20-24/h3-7,9-10,13-14H,2,8,11-12H2,1H3
InChIKeyRPYZXAMBDJMSCA-UHFFFAOYSA-N
XLogP2.24
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (CID 72879526) is 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is CCCn1nc(Cn2cncn2)nc1-c1cccc(Cn2cccn2)c1.
What is the InChIKey of 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The InChIKey is RPYZXAMBDJMSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8/c1-2-8-26-18(22-17(23-26)12-25-14-19-13-21-25)16-6-3-5-15(10-16)11-24-9-4-7-20-24/h3-7,9-10,13-14H,2,8,11-12H2,1H3.
What are the key properties of 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole has a molecular weight of 348.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 72879526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).