1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine

C16H21Cl2N5O — CID 76684564

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine
SMILESClc1ccc(Cn2cc(NCCCN3CCOCC3)nn2)cc1Cl
InChIInChI=1S/C16H21Cl2N5O/c17-14-3-2-13(10-15(14)18)11-23-12-16(20-21-23)19-4-1-5-22-6-8-24-9-7-22/h2-3,10,12,19H,1,4-9,11H2
InChIKeyLZSPKWXBKYRXQL-UHFFFAOYSA-N
MW370.28 g/mol
LogP2.77
Rot. Bonds7

About 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine

1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine (PubChem CID 76684564) has the molecular formula C16H21Cl2N5O and a molecular weight of 370.28 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine
PubChem CID76684564
Molecular FormulaC16H21Cl2N5O
Molecular Weight370.28 g/mol
Exact Mass369.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine
SMILESClc1ccc(Cn2cc(NCCCN3CCOCC3)nn2)cc1Cl
InChIInChI=1S/C16H21Cl2N5O/c17-14-3-2-13(10-15(14)18)11-23-12-16(20-21-23)19-4-1-5-22-6-8-24-9-7-22/h2-3,10,12,19H,1,4-9,11H2
InChIKeyLZSPKWXBKYRXQL-UHFFFAOYSA-N
XLogP2.77
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine (CID 76684564) is 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine is Clc1ccc(Cn2cc(NCCCN3CCOCC3)nn2)cc1Cl.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine?
The InChIKey is LZSPKWXBKYRXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5O/c17-14-3-2-13(10-15(14)18)11-23-12-16(20-21-23)19-4-1-5-22-6-8-24-9-7-22/h2-3,10,12,19H,1,4-9,11H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine?
1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine has a molecular weight of 370.28 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)triazol-4-amine is sourced from PubChem (CID 76684564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).