1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine

C13H15ClF2N4O — CID 154743926

IUPAC1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine
SMILESCCc1n[nH]c(CNCc2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C13H15ClF2N4O/c1-2-11-18-12(20-19-11)7-17-6-8-5-9(14)3-4-10(8)21-13(15)16/h3-5,13,17H,2,6-7H2,1H3,(H,18,19,20)
InChIKeyZPROESLKDOJRBY-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.91
Rot. Bonds7

About 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine

1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine (PubChem CID 154743926) has the molecular formula C13H15ClF2N4O and a molecular weight of 316.74 g/mol. Its IUPAC name is 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine
PubChem CID154743926
Molecular FormulaC13H15ClF2N4O
Molecular Weight316.74 g/mol
Exact Mass316.09
IUPAC Name1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine
SMILESCCc1n[nH]c(CNCc2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C13H15ClF2N4O/c1-2-11-18-12(20-19-11)7-17-6-8-5-9(14)3-4-10(8)21-13(15)16/h3-5,13,17H,2,6-7H2,1H3,(H,18,19,20)
InChIKeyZPROESLKDOJRBY-UHFFFAOYSA-N
XLogP2.91
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine 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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 43425082
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 60960466
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
CID 62693915
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453
2-chloro-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]prop-2-en-1-amine
CID 115702536
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-ethylaniline
CID 43425516
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methylhexan-1-amine
CID 115325198
1-(4-bromothiophen-2-yl)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]methanamine
CID 60956586
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032
3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61277734

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine (CID 154743926) is 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine is CCc1n[nH]c(CNCc2cc(Cl)ccc2OC(F)F)n1.
What is the InChIKey of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine?
The InChIKey is ZPROESLKDOJRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N4O/c1-2-11-18-12(20-19-11)7-17-6-8-5-9(14)3-4-10(8)21-13(15)16/h3-5,13,17H,2,6-7H2,1H3,(H,18,19,20).
What are the key properties of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine?
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine has a molecular weight of 316.74 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine is sourced from PubChem (CID 154743926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).