3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine

C20H26ClN5 — CID 91766831

IUPAC3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESNC1CC(c2nnc(CNCC3(c4ccc(Cl)cc4)CC3)n2C2CC2)C1
InChIInChI=1S/C20H26ClN5/c21-15-3-1-14(2-4-15)20(7-8-20)12-23-11-18-24-25-19(13-9-16(22)10-13)26(18)17-5-6-17/h1-4,13,16-17,23H,5-12,22H2
InChIKeyOOKBZLLOJGLCND-UHFFFAOYSA-N
MW371.92 g/mol
LogP3.29
Rot. Bonds7

About 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91766831) has the molecular formula C20H26ClN5 and a molecular weight of 371.92 g/mol. Its IUPAC name is 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91766831
Molecular FormulaC20H26ClN5
Molecular Weight371.92 g/mol
Exact Mass371.19
IUPAC Name3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESNC1CC(c2nnc(CNCC3(c4ccc(Cl)cc4)CC3)n2C2CC2)C1
InChIInChI=1S/C20H26ClN5/c21-15-3-1-14(2-4-15)20(7-8-20)12-23-11-18-24-25-19(13-9-16(22)10-13)26(18)17-5-6-17/h1-4,13,16-17,23H,5-12,22H2
InChIKeyOOKBZLLOJGLCND-UHFFFAOYSA-N
XLogP3.29
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.92
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91766831) is 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is NC1CC(c2nnc(CNCC3(c4ccc(Cl)cc4)CC3)n2C2CC2)C1.
What is the InChIKey of 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is OOKBZLLOJGLCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5/c21-15-3-1-14(2-4-15)20(7-8-20)12-23-11-18-24-25-19(13-9-16(22)10-13)26(18)17-5-6-17/h1-4,13,16-17,23H,5-12,22H2.
What are the key properties of 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 371.92 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91766831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).