N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C11H12ClFN4 — CID 103793293

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESFc1ccc(CNCCc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C11H12ClFN4/c12-10-5-9(13)2-1-8(10)6-14-4-3-11-15-7-16-17-11/h1-2,5,7,14H,3-4,6H2,(H,15,16,17)
InChIKeyOCZRZADDNSFJLP-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.93
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 103793293) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID103793293
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESFc1ccc(CNCCc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C11H12ClFN4/c12-10-5-9(13)2-1-8(10)6-14-4-3-11-15-7-16-17-11/h1-2,5,7,14H,3-4,6H2,(H,15,16,17)
InChIKeyOCZRZADDNSFJLP-UHFFFAOYSA-N
XLogP1.93
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545797
N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 91660690
N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547939
2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 112568744
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
N-(naphthalen-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545959
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547915
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580041
1-[2-(4-fluorophenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 127267118

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 103793293) is N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is Fc1ccc(CNCCc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is OCZRZADDNSFJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c12-10-5-9(13)2-1-8(10)6-14-4-3-11-15-7-16-17-11/h1-2,5,7,14H,3-4,6H2,(H,15,16,17).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 254.70 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 103793293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).