3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine

C21H39N7 — CID 71230943

IUPAC3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine
SMILESCCCCC(CC)Cc1ncn(N(C)n2cnc(CC(CC)CCCC)n2)n1
InChIInChI=1S/C21H39N7/c1-6-10-12-18(8-3)14-20-22-16-27(24-20)26(5)28-17-23-21(25-28)15-19(9-4)13-11-7-2/h16-19H,6-15H2,1-5H3
InChIKeyNKAHLGLLVFUKFE-UHFFFAOYSA-N
MW389.59 g/mol
LogP4.42
Rot. Bonds14

About 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine

3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine (PubChem CID 71230943) has the molecular formula C21H39N7 and a molecular weight of 389.59 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine.

Molecular Properties

Compound Name3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine
PubChem CID71230943
Molecular FormulaC21H39N7
Molecular Weight389.59 g/mol
Exact Mass389.33
IUPAC Name3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine
SMILESCCCCC(CC)Cc1ncn(N(C)n2cnc(CC(CC)CCCC)n2)n1
InChIInChI=1S/C21H39N7/c1-6-10-12-18(8-3)14-20-22-16-27(24-20)26(5)28-17-23-21(25-28)15-19(9-4)13-11-7-2/h16-19H,6-15H2,1-5H3
InChIKeyNKAHLGLLVFUKFE-UHFFFAOYSA-N
XLogP4.42
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine?
The IUPAC name of 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine (CID 71230943) is 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine.
What is the SMILES notation for 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine?
The canonical SMILES for 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine is CCCCC(CC)Cc1ncn(N(C)n2cnc(CC(CC)CCCC)n2)n1.
What is the InChIKey of 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine?
The InChIKey is NKAHLGLLVFUKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7/c1-6-10-12-18(8-3)14-20-22-16-27(24-20)26(5)28-17-23-21(25-28)15-19(9-4)13-11-7-2/h16-19H,6-15H2,1-5H3.
What are the key properties of 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine?
3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine has a molecular weight of 389.59 g/mol, XLogP of 4.42, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-N-[3-(2-ethylhexyl)-1,2,4-triazol-1-yl]-N-methyl-1,2,4-triazol-1-amine is sourced from PubChem (CID 71230943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).