2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline

C18H19FN4 — CID 135347350

IUPAC2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline
SMILESCn1cnnc1CCCNc1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4/c1-23-13-21-22-18(23)7-4-12-20-17-6-3-2-5-16(17)14-8-10-15(19)11-9-14/h2-3,5-6,8-11,13,20H,4,7,12H2,1H3
InChIKeyDPWNMQIXKUPMKD-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.67
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline

2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline (PubChem CID 135347350) has the molecular formula C18H19FN4 and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline
PubChem CID135347350
Molecular FormulaC18H19FN4
Molecular Weight310.38 g/mol
Exact Mass310.16
IUPAC Name2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline
SMILESCn1cnnc1CCCNc1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4/c1-23-13-21-22-18(23)7-4-12-20-17-6-3-2-5-16(17)14-8-10-15(19)11-9-14/h2-3,5-6,8-11,13,20H,4,7,12H2,1H3
InChIKeyDPWNMQIXKUPMKD-UHFFFAOYSA-N
XLogP3.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline (CID 135347350) is 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline is Cn1cnnc1CCCNc1ccccc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline?
The InChIKey is DPWNMQIXKUPMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4/c1-23-13-21-22-18(23)7-4-12-20-17-6-3-2-5-16(17)14-8-10-15(19)11-9-14/h2-3,5-6,8-11,13,20H,4,7,12H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline?
2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline has a molecular weight of 310.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]aniline is sourced from PubChem (CID 135347350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).