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

C12H14ClFN4 — CID 105395051

IUPACN-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1cc(F)ccc1Cl
InChIInChI=1S/C12H14ClFN4/c1-2-5-15-11(12-16-7-17-18-12)9-6-8(14)3-4-10(9)13/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,17,18)
InChIKeyGXUHZUGKILTQIQ-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.69
Rot. Bonds5

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

N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (PubChem CID 105395051) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
PubChem CID105395051
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC NameN-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1cc(F)ccc1Cl
InChIInChI=1S/C12H14ClFN4/c1-2-5-15-11(12-16-7-17-18-12)9-6-8(14)3-4-10(9)13/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,17,18)
InChIKeyGXUHZUGKILTQIQ-UHFFFAOYSA-N
XLogP2.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-5-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 102923966
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 105397398
N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 79743288
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392
N-[(2-chloro-5-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 105395357
N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360144
N-[(2-chloro-5-fluorophenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105397127
N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360528
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494689
N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 102832783
N-[(4-bromo-2-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397412
N-[(2-chloro-5-fluorophenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105397260

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (CID 105395051) is N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is CCCNC(c1ncn[nH]1)c1cc(F)ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The InChIKey is GXUHZUGKILTQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-2-5-15-11(12-16-7-17-18-12)9-6-8(14)3-4-10(9)13/h3-4,6-7,11,15H,2,5H2,1H3,(H,16,17,18).
What are the key properties of N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine has a molecular weight of 268.72 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 105395051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).