(2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine

C21H26N4 — CID 124830978

IUPAC(2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
SMILESCCn1nc(CN[C@@H](C)CCc2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H26N4/c1-3-25-23-20(21(24-25)19-12-8-5-9-13-19)16-22-17(2)14-15-18-10-6-4-7-11-18/h4-13,17,22H,3,14-16H2,1-2H3/t17-/m0/s1
InChIKeyKSABHTCBYQJGAC-KRWDZBQOSA-N
MW334.47 g/mol
LogP4.08
Rot. Bonds8

About (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine

(2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine (PubChem CID 124830978) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
PubChem CID124830978
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name(2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
SMILESCCn1nc(CN[C@@H](C)CCc2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H26N4/c1-3-25-23-20(21(24-25)19-12-8-5-9-13-19)16-22-17(2)14-15-18-10-6-4-7-11-18/h4-13,17,22H,3,14-16H2,1-2H3/t17-/m0/s1
InChIKeyKSABHTCBYQJGAC-KRWDZBQOSA-N
XLogP4.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124821453
(2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124821452
(2S)-4-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]butan-2-amine
CID 124806079
N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-2-methylpropan-1-amine
CID 94073987
(2S)-2-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]butan-1-ol
CID 51684343
N-[(5-phenyl-2-propyltriazol-4-yl)methyl]propan-2-amine
CID 94074032
2-phenyl-N-[(5-phenyl-2-propan-2-yltriazol-4-yl)methyl]ethanamine
CID 124810142
(2S)-4-phenyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]butan-2-amine
CID 41047282
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 115885307
(2R)-2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]butan-1-ol
CID 124820127
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124805517
(2R)-1-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]propan-2-ol
CID 51684317

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine (CID 124830978) is (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine is CCn1nc(CN[C@@H](C)CCc2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
The InChIKey is KSABHTCBYQJGAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4/c1-3-25-23-20(21(24-25)19-12-8-5-9-13-19)16-22-17(2)14-15-18-10-6-4-7-11-18/h4-13,17,22H,3,14-16H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
(2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine has a molecular weight of 334.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-ethyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 124830978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).