deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole

C44H69FN24 — CID 167589361

IUPACdeuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole
SMILESCCc1cn(CCC(CCn2cc(C)nn2)(CCn2cc(C)nn2)CCn2cc(C)nn2)nn1.Cc1cn(CCC(CCn2cc(C)nn2)(CCn2cc(C)nn2)CCn2cc(C)nn2)nn1.[2H]CF
InChIInChI=1S/C22H34N12.C21H32N12.CH3F/c1-5-21-17-34(30-26-21)13-9-22(6-10-31-14-18(2)23-27-31,7-11-32-15-19(3)24-28-32)8-12-33-16-20(4)25-29-33;1-17-13-30(26-22-17)9-5-21(6-10-31-14-18(2)23-27-31,7-11-32-15-19(3)24-28-32)8-12-33-16-20(4)25-29-33;1-2/h14-17H,5-13H2,1-4H3;13-16H,5-12H2,1-4H3;1H3/i;;1D
InChIKeyIFMBLXBANJVZPH-PRQZKWGPSA-N
MW954.21 g/mol
LogP4.71
Rot. Bonds25

About deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole

deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole (PubChem CID 167589361) has the molecular formula C44H69FN24 and a molecular weight of 954.21 g/mol. Its IUPAC name is deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole.

Molecular Properties

Compound Namedeuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole
PubChem CID167589361
Molecular FormulaC44H69FN24
Molecular Weight954.21 g/mol
Exact Mass953.62
IUPAC Namedeuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole
SMILESCCc1cn(CCC(CCn2cc(C)nn2)(CCn2cc(C)nn2)CCn2cc(C)nn2)nn1.Cc1cn(CCC(CCn2cc(C)nn2)(CCn2cc(C)nn2)CCn2cc(C)nn2)nn1.[2H]CF
InChIInChI=1S/C22H34N12.C21H32N12.CH3F/c1-5-21-17-34(30-26-21)13-9-22(6-10-31-14-18(2)23-27-31,7-11-32-15-19(3)24-28-32)8-12-33-16-20(4)25-29-33;1-17-13-30(26-22-17)9-5-21(6-10-31-14-18(2)23-27-31,7-11-32-15-19(3)24-28-32)8-12-33-16-20(4)25-29-33;1-2/h14-17H,5-13H2,1-4H3;13-16H,5-12H2,1-4H3;1H3/i;;1D
InChIKeyIFMBLXBANJVZPH-PRQZKWGPSA-N
XLogP4.71
TPSA245.68 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.21
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole?
The IUPAC name of deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole (CID 167589361) is deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole.
What is the SMILES notation for deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole?
The canonical SMILES for deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole is CCc1cn(CCC(CCn2cc(C)nn2)(CCn2cc(C)nn2)CCn2cc(C)nn2)nn1.Cc1cn(CCC(CCn2cc(C)nn2)(CCn2cc(C)nn2)CCn2cc(C)nn2)nn1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole?
The InChIKey is IFMBLXBANJVZPH-PRQZKWGPSA-N. The full InChI is InChI=1S/C22H34N12.C21H32N12.CH3F/c1-5-21-17-34(30-26-21)13-9-22(6-10-31-14-18(2)23-27-31,7-11-32-15-19(3)24-28-32)8-12-33-16-20(4)25-29-33;1-17-13-30(26-22-17)9-5-21(6-10-31-14-18(2)23-27-31,7-11-32-15-19(3)24-28-32)8-12-33-16-20(4)25-29-33;1-2/h14-17H,5-13H2,1-4H3;13-16H,5-12H2,1-4H3;1H3/i;;1D.
What are the key properties of deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole?
deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole has a molecular weight of 954.21 g/mol, XLogP of 4.71, 25 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;1-[3-[2-(4-ethyltriazol-1-yl)ethyl]-5-(4-methyltriazol-1-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]pentyl]-4-methyltriazole;4-methyl-1-[5-(4-methyltriazol-1-yl)-3,3-bis[2-(4-methyltriazol-1-yl)ethyl]pentyl]triazole is sourced from PubChem (CID 167589361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).