N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

C13H24F3N5 — CID 62426663

IUPACN-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCN(CCn1cc(CNC(C)C)nn1)CC(F)(F)F
InChIInChI=1S/C13H24F3N5/c1-4-5-20(10-13(14,15)16)6-7-21-9-12(18-19-21)8-17-11(2)3/h9,11,17H,4-8,10H2,1-3H3
InChIKeySWZXLTCYAUABJF-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.05
Rot. Bonds9

About N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62426663) has the molecular formula C13H24F3N5 and a molecular weight of 307.36 g/mol. Its IUPAC name is N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62426663
Molecular FormulaC13H24F3N5
Molecular Weight307.36 g/mol
Exact Mass307.20
IUPAC NameN-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCN(CCn1cc(CNC(C)C)nn1)CC(F)(F)F
InChIInChI=1S/C13H24F3N5/c1-4-5-20(10-13(14,15)16)6-7-21-9-12(18-19-21)8-17-11(2)3/h9,11,17H,4-8,10H2,1-3H3
InChIKeySWZXLTCYAUABJF-UHFFFAOYSA-N
XLogP2.05
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62426663) is N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is CCCN(CCn1cc(CNC(C)C)nn1)CC(F)(F)F.
What is the InChIKey of N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is SWZXLTCYAUABJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N5/c1-4-5-20(10-13(14,15)16)6-7-21-9-12(18-19-21)8-17-11(2)3/h9,11,17H,4-8,10H2,1-3H3.
What are the key properties of N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 307.36 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62426663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).