(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol

C20H23ClN4O — CID 124821510

IUPAC(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C20H23ClN4O/c1-2-18(14-26)22-12-19-20(16-8-4-3-5-9-16)24-25(23-19)13-15-7-6-10-17(21)11-15/h3-11,18,22,26H,2,12-14H2,1H3/t18-/m0/s1
InChIKeyKPHZKUXJGWJWPF-SFHVURJKSA-N
MW370.88 g/mol
LogP3.51
Rot. Bonds8

About (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol

(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol (PubChem CID 124821510) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
PubChem CID124821510
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C20H23ClN4O/c1-2-18(14-26)22-12-19-20(16-8-4-3-5-9-16)24-25(23-19)13-15-7-6-10-17(21)11-15/h3-11,18,22,26H,2,12-14H2,1H3/t18-/m0/s1
InChIKeyKPHZKUXJGWJWPF-SFHVURJKSA-N
XLogP3.51
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol (CID 124821510) is (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol is CC[C@@H](CO)NCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
The InChIKey is KPHZKUXJGWJWPF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-2-18(14-26)22-12-19-20(16-8-4-3-5-9-16)24-25(23-19)13-15-7-6-10-17(21)11-15/h3-11,18,22,26H,2,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol?
(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol has a molecular weight of 370.88 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol is sourced from PubChem (CID 124821510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).