3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide

C9H14F3N5O — CID 170144500

IUPAC3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
SMILESNCc1cn(CCC(=O)NCCC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N5O/c10-9(11,12)2-3-14-8(18)1-4-17-6-7(5-13)15-16-17/h6H,1-5,13H2,(H,14,18)
InChIKeyREFYXEGNOSIPHM-UHFFFAOYSA-N
MW265.24 g/mol
LogP0.20
Rot. Bonds6

About 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide

3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide (PubChem CID 170144500) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
PubChem CID170144500
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC Name3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide
SMILESNCc1cn(CCC(=O)NCCC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N5O/c10-9(11,12)2-3-14-8(18)1-4-17-6-7(5-13)15-16-17/h6H,1-5,13H2,(H,14,18)
InChIKeyREFYXEGNOSIPHM-UHFFFAOYSA-N
XLogP0.20
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(aminomethyl)triazol-1-yl]-N-carbamoylpropanamide
CID 62053982
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-1-phosphanylformamide
CID 166768800
N-ethyl-3-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62399822
3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide
CID 55029571
2-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanamine
CID 116642242
[1-(2-fluoroethyl)triazol-4-yl]methanamine
CID 80694161
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-dimethylpropyl)acetamide
CID 115459566
2-[4-(aminomethyl)triazol-1-yl]-N-methylethanamine
CID 115460281
3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
CID 144515281

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide?
The IUPAC name of 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide (CID 170144500) is 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide.
What is the SMILES notation for 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide?
The canonical SMILES for 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide is NCc1cn(CCC(=O)NCCC(F)(F)F)nn1.
What is the InChIKey of 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide?
The InChIKey is REFYXEGNOSIPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c10-9(11,12)2-3-14-8(18)1-4-17-6-7(5-13)15-16-17/h6H,1-5,13H2,(H,14,18).
What are the key properties of 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide?
3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide has a molecular weight of 265.24 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)propanamide is sourced from PubChem (CID 170144500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).