3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine

C18H18N10 — CID 3767723

IUPAC3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine
SMILESCC(c1nnc(C(C)n2nnc3ccccc32)n1N)n1nnc2ccccc21
InChIInChI=1S/C18H18N10/c1-11(27-15-9-5-3-7-13(15)20-24-27)17-22-23-18(26(17)19)12(2)28-16-10-6-4-8-14(16)21-25-28/h3-12H,19H2,1-2H3
InChIKeyCFHUQDJBCYMMRJ-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.70
Rot. Bonds4

About 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine

3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine (PubChem CID 3767723) has the molecular formula C18H18N10 and a molecular weight of 374.41 g/mol. Its IUPAC name is 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine
PubChem CID3767723
Molecular FormulaC18H18N10
Molecular Weight374.41 g/mol
Exact Mass374.17
IUPAC Name3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine
SMILESCC(c1nnc(C(C)n2nnc3ccccc32)n1N)n1nnc2ccccc21
InChIInChI=1S/C18H18N10/c1-11(27-15-9-5-3-7-13(15)20-24-27)17-22-23-18(26(17)19)12(2)28-16-10-6-4-8-14(16)21-25-28/h3-12H,19H2,1-2H3
InChIKeyCFHUQDJBCYMMRJ-UHFFFAOYSA-N
XLogP1.70
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine (CID 3767723) is 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine is CC(c1nnc(C(C)n2nnc3ccccc32)n1N)n1nnc2ccccc21.
What is the InChIKey of 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine?
The InChIKey is CFHUQDJBCYMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N10/c1-11(27-15-9-5-3-7-13(15)20-24-27)17-22-23-18(26(17)19)12(2)28-16-10-6-4-8-14(16)21-25-28/h3-12H,19H2,1-2H3.
What are the key properties of 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine?
3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine has a molecular weight of 374.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[1-(benzotriazol-1-yl)ethyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 3767723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).