2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile

C23H38ClN5 — CID 14388468

IUPAC2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile
SMILESCCCCCCCCC(C#N)(CCCCCCCC)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C23H38ClN5/c1-4-6-8-10-12-14-16-23(18-25,17-15-13-11-9-7-5-2)22-27-26-21-20(24)19(3)28-29(21)22/h28H,4-17H2,1-3H3
InChIKeyAEZWRFVYRNFXKQ-UHFFFAOYSA-N
MW420.05 g/mol
LogP7.28
Rot. Bonds15

About 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile

2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile (PubChem CID 14388468) has the molecular formula C23H38ClN5 and a molecular weight of 420.05 g/mol. Its IUPAC name is 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile.

Molecular Properties

Compound Name2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile
PubChem CID14388468
Molecular FormulaC23H38ClN5
Molecular Weight420.05 g/mol
Exact Mass419.28
IUPAC Name2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile
SMILESCCCCCCCCC(C#N)(CCCCCCCC)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C23H38ClN5/c1-4-6-8-10-12-14-16-23(18-25,17-15-13-11-9-7-5-2)22-27-26-21-20(24)19(3)28-29(21)22/h28H,4-17H2,1-3H3
InChIKeyAEZWRFVYRNFXKQ-UHFFFAOYSA-N
XLogP7.28
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.05
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile?
The IUPAC name of 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile (CID 14388468) is 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile.
What is the SMILES notation for 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile?
The canonical SMILES for 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile is CCCCCCCCC(C#N)(CCCCCCCC)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile?
The InChIKey is AEZWRFVYRNFXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClN5/c1-4-6-8-10-12-14-16-23(18-25,17-15-13-11-9-7-5-2)22-27-26-21-20(24)19(3)28-29(21)22/h28H,4-17H2,1-3H3.
What are the key properties of 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile?
2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile has a molecular weight of 420.05 g/mol, XLogP of 7.28, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-octyldecanenitrile is sourced from PubChem (CID 14388468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).