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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Related Compounds

(2R)-1-(4-pyridin-3-yltriazol-1-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine
CID 142737235
(2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride
CID 71732746
3-[1-(methylsulfanylmethyl)triazol-4-yl]pyridine
CID 132850274
N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
CID 130240790
ethane;3-(1-methyltriazol-4-yl)pyridine
CID 159786313
4,5-bis(4-fluorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole
CID 134141433
4,4,6,6-tetramethyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-ol
CID 123339748
(3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
CID 56650988
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571734
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914
(4,5-difluoro-2-pyridin-3-ylphenyl)methanol
CID 141349558

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).