N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine

C13H15ClN4 — CID 66193798

IUPACN-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
SMILESClc1cccc(Cn2cc(CNC3CC3)nn2)c1
InChIInChI=1S/C13H15ClN4/c14-11-3-1-2-10(6-11)8-18-9-13(16-17-18)7-15-12-4-5-12/h1-3,6,9,12,15H,4-5,7-8H2
InChIKeyKDJTWYHORLFJER-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.23
Rot. Bonds5

About N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine

N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine (PubChem CID 66193798) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
PubChem CID66193798
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
SMILESClc1cccc(Cn2cc(CNC3CC3)nn2)c1
InChIInChI=1S/C13H15ClN4/c14-11-3-1-2-10(6-11)8-18-9-13(16-17-18)7-15-12-4-5-12/h1-3,6,9,12,15H,4-5,7-8H2
InChIKeyKDJTWYHORLFJER-UHFFFAOYSA-N
XLogP2.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine (CID 66193798) is N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine is Clc1cccc(Cn2cc(CNC3CC3)nn2)c1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is KDJTWYHORLFJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c14-11-3-1-2-10(6-11)8-18-9-13(16-17-18)7-15-12-4-5-12/h1-3,6,9,12,15H,4-5,7-8H2.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine?
N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 262.74 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66193798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).