4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine

C17H16F3N5 — CID 142737236

IUPAC4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESNC(CCn1cc(-c2cccnc2)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H16F3N5/c18-14-8-16(20)15(19)7-12(14)6-13(21)3-5-25-10-17(23-24-25)11-2-1-4-22-9-11/h1-2,4,7-10,13H,3,5-6,21H2
InChIKeyGGFKMAWOFGZHFK-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.72
Rot. Bonds6

About 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine

4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 142737236) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID142737236
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC Name4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESNC(CCn1cc(-c2cccnc2)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H16F3N5/c18-14-8-16(20)15(19)7-12(14)6-13(21)3-5-25-10-17(23-24-25)11-2-1-4-22-9-11/h1-2,4,7-10,13H,3,5-6,21H2
InChIKeyGGFKMAWOFGZHFK-UHFFFAOYSA-N
XLogP2.72
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (CID 142737236) is 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is NC(CCn1cc(-c2cccnc2)nn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is GGFKMAWOFGZHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c18-14-8-16(20)15(19)7-12(14)6-13(21)3-5-25-10-17(23-24-25)11-2-1-4-22-9-11/h1-2,4,7-10,13H,3,5-6,21H2.
What are the key properties of 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 347.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 142737236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).