(2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride

C19H20ClF3N4 — CID 71732746

IUPAC(2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride
SMILESCc1cccc(-c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2)c1.Cl
InChIInChI=1S/C19H19F3N4.ClH/c1-12-3-2-4-13(7-12)19-11-26(25-24-19)6-5-15(23)8-14-9-17(21)18(22)10-16(14)20;/h2-4,7,9-11,15H,5-6,8,23H2,1H3;1H/t15-;/m0./s1
InChIKeyYOAFQNQAIFJHQA-RSAXXLAASA-N
MW396.84 g/mol
LogP4.05
Rot. Bonds6

About (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride

(2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride (PubChem CID 71732746) has the molecular formula C19H20ClF3N4 and a molecular weight of 396.84 g/mol. Its IUPAC name is (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name(2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride
PubChem CID71732746
Molecular FormulaC19H20ClF3N4
Molecular Weight396.84 g/mol
Exact Mass396.13
IUPAC Name(2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride
SMILESCc1cccc(-c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2)c1.Cl
InChIInChI=1S/C19H19F3N4.ClH/c1-12-3-2-4-13(7-12)19-11-26(25-24-19)6-5-15(23)8-14-9-17(21)18(22)10-16(14)20;/h2-4,7,9-11,15H,5-6,8,23H2,1H3;1H/t15-;/m0./s1
InChIKeyYOAFQNQAIFJHQA-RSAXXLAASA-N
XLogP4.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride?
The IUPAC name of (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride (CID 71732746) is (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride.
What is the SMILES notation for (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride?
The canonical SMILES for (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride is Cc1cccc(-c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2)c1.Cl.
What is the InChIKey of (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride?
The InChIKey is YOAFQNQAIFJHQA-RSAXXLAASA-N. The full InChI is InChI=1S/C19H19F3N4.ClH/c1-12-3-2-4-13(7-12)19-11-26(25-24-19)6-5-15(23)8-14-9-17(21)18(22)10-16(14)20;/h2-4,7,9-11,15H,5-6,8,23H2,1H3;1H/t15-;/m0./s1.
What are the key properties of (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride?
(2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride has a molecular weight of 396.84 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(3-methylphenyl)triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 71732746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).