1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C11H19F3N4O — CID 103148096

IUPAC1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCn1ncnc1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C11H19F3N4O/c1-2-4-18-10(16-8-17-18)6-9(15)3-5-19-7-11(12,13)14/h8-9H,2-7,15H2,1H3
InChIKeyNQEDCPVVLKUWDZ-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.53
Rot. Bonds8

About 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148096) has the molecular formula C11H19F3N4O and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148096
Molecular FormulaC11H19F3N4O
Molecular Weight280.29 g/mol
Exact Mass280.15
IUPAC Name1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCn1ncnc1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C11H19F3N4O/c1-2-4-18-10(16-8-17-18)6-9(15)3-5-19-7-11(12,13)14/h8-9H,2-7,15H2,1H3
InChIKeyNQEDCPVVLKUWDZ-UHFFFAOYSA-N
XLogP1.53
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62119200
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 63332289
N-ethyl-4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603457
4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-N-propylbutan-2-amine
CID 65603458
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 65603656
4,4,4-trifluoro-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603657
4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65605867
1-(2-Ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluorobutan-2-amine
CID 65606063
4,4,4-Trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606064
4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606065
4,4,4-trifluoro-N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606266
N-ethyl-4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606468

Frequently Asked Questions

What is the IUPAC name of 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148096) is 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCCn1ncnc1CC(N)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is NQEDCPVVLKUWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O/c1-2-4-18-10(16-8-17-18)6-9(15)3-5-19-7-11(12,13)14/h8-9H,2-7,15H2,1H3.
What are the key properties of 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 280.29 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).