1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine

C16H21Cl2N5 — CID 76683781

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine
SMILESClc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1Cl
InChIInChI=1S/C16H21Cl2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2
InChIKeyLXOWFGNHHGLQFD-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.53
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine

1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine (PubChem CID 76683781) has the molecular formula C16H21Cl2N5 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine
PubChem CID76683781
Molecular FormulaC16H21Cl2N5
Molecular Weight354.29 g/mol
Exact Mass353.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine
SMILESClc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1Cl
InChIInChI=1S/C16H21Cl2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2
InChIKeyLXOWFGNHHGLQFD-UHFFFAOYSA-N
XLogP3.53
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine (CID 76683781) is 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine is Clc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1Cl.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine?
The InChIKey is LXOWFGNHHGLQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5/c17-14-5-4-13(10-15(14)18)11-23-12-16(20-21-23)19-6-9-22-7-2-1-3-8-22/h4-5,10,12,19H,1-3,6-9,11H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine?
1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine has a molecular weight of 354.29 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-(2-piperidin-1-ylethyl)triazol-4-amine is sourced from PubChem (CID 76683781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).