N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride

C13H15ClF3N5O — CID 120604640

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride
SMILESCl.NCc1cc(NC(=O)CCn2ccnn2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N5O.ClH/c14-13(15,16)10-5-9(8-17)6-11(7-10)19-12(22)1-3-21-4-2-18-20-21;/h2,4-7H,1,3,8,17H2,(H,19,22);1H
InChIKeyREKQRPIWBPGYRI-UHFFFAOYSA-N
MW349.74 g/mol
LogP2.21
Rot. Bonds5

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride (PubChem CID 120604640) has the molecular formula C13H15ClF3N5O and a molecular weight of 349.74 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride
PubChem CID120604640
Molecular FormulaC13H15ClF3N5O
Molecular Weight349.74 g/mol
Exact Mass349.09
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride
SMILESCl.NCc1cc(NC(=O)CCn2ccnn2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N5O.ClH/c14-13(15,16)10-5-9(8-17)6-11(7-10)19-12(22)1-3-21-4-2-18-20-21;/h2,4-7H,1,3,8,17H2,(H,19,22);1H
InChIKeyREKQRPIWBPGYRI-UHFFFAOYSA-N
XLogP2.21
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)phenyl]-3-(triazol-1-yl)propanamide
CID 63254516
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
CID 120605625
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
CID 120604945
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
CID 120604853
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 120605296
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 120605616
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 120604898
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenoxy)propanamide;hydrochloride
CID 120604652
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 120604706
N-(6-fluoro-3-pyridinyl)-3-(triazol-1-yl)propanamide
CID 103789698
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 120605375

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride (CID 120604640) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride is Cl.NCc1cc(NC(=O)CCn2ccnn2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride?
The InChIKey is REKQRPIWBPGYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O.ClH/c14-13(15,16)10-5-9(8-17)6-11(7-10)19-12(22)1-3-21-4-2-18-20-21;/h2,4-7H,1,3,8,17H2,(H,19,22);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride has a molecular weight of 349.74 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride is sourced from PubChem (CID 120604640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).