2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine

C14H14Cl2N4 — CID 23635098

IUPAC2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESC#CCNCC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4/c1-2-5-17-7-11(8-20-10-18-9-19-20)13-4-3-12(15)6-14(13)16/h1,3-4,6,9-11,17H,5,7-8H2
InChIKeyDYSWLXHZWGAKMM-UHFFFAOYSA-N
MW309.20 g/mol
LogP2.59
Rot. Bonds6

About 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine

2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine (PubChem CID 23635098) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine
PubChem CID23635098
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESC#CCNCC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4/c1-2-5-17-7-11(8-20-10-18-9-19-20)13-4-3-12(15)6-14(13)16/h1,3-4,6,9-11,17H,5,7-8H2
InChIKeyDYSWLXHZWGAKMM-UHFFFAOYSA-N
XLogP2.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine?
The IUPAC name of 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine (CID 23635098) is 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine is C#CCNCC(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine?
The InChIKey is DYSWLXHZWGAKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c1-2-5-17-7-11(8-20-10-18-9-19-20)13-4-3-12(15)6-14(13)16/h1,3-4,6,9-11,17H,5,7-8H2.
What are the key properties of 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine?
2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine has a molecular weight of 309.20 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propan-1-amine is sourced from PubChem (CID 23635098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).