N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C13H16ClFN4 — CID 64517608

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(NCCCc1ncn[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN4/c1-9(10-4-5-12(15)11(14)7-10)16-6-2-3-13-17-8-18-19-13/h4-5,7-9,16H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyTULTUDJKAVZNHK-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.88
Rot. Bonds6

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64517608) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64517608
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(NCCCc1ncn[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN4/c1-9(10-4-5-12(15)11(14)7-10)16-6-2-3-13-17-8-18-19-13/h4-5,7-9,16H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyTULTUDJKAVZNHK-UHFFFAOYSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64517608) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is CC(NCCCc1ncn[nH]1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is TULTUDJKAVZNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-9(10-4-5-12(15)11(14)7-10)16-6-2-3-13-17-8-18-19-13/h4-5,7-9,16H,2-3,6H2,1H3,(H,17,18,19).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 282.75 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64517608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).