N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine

C14H18ClFN4 — CID 103050378

IUPACN-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ncn(Cc2cc(Cl)ccc2F)n1
InChIInChI=1S/C14H18ClFN4/c1-14(2,3)18-7-13-17-9-20(19-13)8-10-6-11(15)4-5-12(10)16/h4-6,9,18H,7-8H2,1-3H3
InChIKeyRRMBPTXWPDHSJR-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.01
Rot. Bonds4

About N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine

N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine (PubChem CID 103050378) has the molecular formula C14H18ClFN4 and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
PubChem CID103050378
Molecular FormulaC14H18ClFN4
Molecular Weight296.78 g/mol
Exact Mass296.12
IUPAC NameN-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ncn(Cc2cc(Cl)ccc2F)n1
InChIInChI=1S/C14H18ClFN4/c1-14(2,3)18-7-13-17-9-20(19-13)8-10-6-11(15)4-5-12(10)16/h4-6,9,18H,7-8H2,1-3H3
InChIKeyRRMBPTXWPDHSJR-UHFFFAOYSA-N
XLogP3.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103050335
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 103050381
1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 114859930
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 106272931
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103050327
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859939
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 114859941
[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 114859929
N-[[1-(2-ethylbutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 82923949
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 112654516
3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
CID 103046557

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine (CID 103050378) is N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ncn(Cc2cc(Cl)ccc2F)n1.
What is the InChIKey of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is RRMBPTXWPDHSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4/c1-14(2,3)18-7-13-17-9-20(19-13)8-10-6-11(15)4-5-12(10)16/h4-6,9,18H,7-8H2,1-3H3.
What are the key properties of N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 296.78 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 103050378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).