5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole

C18H24N6 — CID 169210060

IUPAC5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
SMILESCCCCc1nc(-c2cccc(-c3n[nH]c(CCCC)n3)c2)n[nH]1
InChIInChI=1S/C18H24N6/c1-3-5-10-15-19-17(23-21-15)13-8-7-9-14(12-13)18-20-16(22-24-18)11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyOVXWJCTVGJEGPF-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.94
Rot. Bonds8

About 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole

5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole (PubChem CID 169210060) has the molecular formula C18H24N6 and a molecular weight of 324.43 g/mol. Its IUPAC name is 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
PubChem CID169210060
Molecular FormulaC18H24N6
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC Name5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
SMILESCCCCc1nc(-c2cccc(-c3n[nH]c(CCCC)n3)c2)n[nH]1
InChIInChI=1S/C18H24N6/c1-3-5-10-15-19-17(23-21-15)13-8-7-9-14(12-13)18-20-16(22-24-18)11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyOVXWJCTVGJEGPF-UHFFFAOYSA-N
XLogP3.94
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
CID 22627058
N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61337119
3-(3-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 46398001
5-(5-butyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)-1H-indazole
CID 21092522
3-(3-propan-2-yloxyphenyl)-5-propyl-1H-1,2,4-triazole
CID 55131382
2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile
CID 10013930
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529706
2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61339107
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
CID 107811826
2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814436
4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 61352792

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole (CID 169210060) is 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole is CCCCc1nc(-c2cccc(-c3n[nH]c(CCCC)n3)c2)n[nH]1.
What is the InChIKey of 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole?
The InChIKey is OVXWJCTVGJEGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6/c1-3-5-10-15-19-17(23-21-15)13-8-7-9-14(12-13)18-20-16(22-24-18)11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,19,21,23)(H,20,22,24).
What are the key properties of 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole?
5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole has a molecular weight of 324.43 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 169210060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).