N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine

C14H18ClFN4 — CID 114859939

IUPACN-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ncn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C14H18ClFN4/c1-10(2)6-17-7-14-18-9-20(19-14)8-11-3-4-12(15)5-13(11)16/h3-5,9-10,17H,6-8H2,1-2H3
InChIKeyCSLYIXNCQSDXBR-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.86
Rot. Bonds6

About N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine

N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114859939) has the molecular formula C14H18ClFN4 and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID114859939
Molecular FormulaC14H18ClFN4
Molecular Weight296.78 g/mol
Exact Mass296.12
IUPAC NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ncn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C14H18ClFN4/c1-10(2)6-17-7-14-18-9-20(19-14)8-11-3-4-12(15)5-13(11)16/h3-5,9-10,17H,6-8H2,1-2H3
InChIKeyCSLYIXNCQSDXBR-UHFFFAOYSA-N
XLogP2.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (CID 114859939) is N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ncn(Cc2ccc(Cl)cc2F)n1.
What is the InChIKey of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is CSLYIXNCQSDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4/c1-10(2)6-17-7-14-18-9-20(19-14)8-11-3-4-12(15)5-13(11)16/h3-5,9-10,17H,6-8H2,1-2H3.
What are the key properties of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 296.78 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114859939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).