N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine

C15H21FN4O — CID 107687338

IUPACN-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2nnc(C)n2C)c(F)c1
InChIInChI=1S/C15H21FN4O/c1-4-7-17-9-12-5-6-14(13(16)8-12)21-10-15-19-18-11(2)20(15)3/h5-6,8,17H,4,7,9-10H2,1-3H3
InChIKeyDMQHNAZVYSCJJR-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.34
Rot. Bonds7

About N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine

N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 107687338) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
PubChem CID107687338
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC NameN-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2nnc(C)n2C)c(F)c1
InChIInChI=1S/C15H21FN4O/c1-4-7-17-9-12-5-6-14(13(16)8-12)21-10-15-19-18-11(2)20(15)3/h5-6,8,17H,4,7,9-10H2,1-3H3
InChIKeyDMQHNAZVYSCJJR-UHFFFAOYSA-N
XLogP2.34
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 63046028
N-[[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107687145
N-[[3-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
CID 107687311
1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 54965620
N-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687320
N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687153
N-[[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687349
N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 43525018
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 107687146
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline
CID 55217994
N-[[4-[2-(diethylamino)ethoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687173
N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107687215

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine (CID 107687338) is N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(OCc2nnc(C)n2C)c(F)c1.
What is the InChIKey of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is DMQHNAZVYSCJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O/c1-4-7-17-9-12-5-6-14(13(16)8-12)21-10-15-19-18-11(2)20(15)3/h5-6,8,17H,4,7,9-10H2,1-3H3.
What are the key properties of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine?
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 292.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 107687338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).