(2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol

C13H18N4O — CID 98571652

IUPAC(2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C13H18N4O/c1-2-11(9-18)14-8-12-13(16-17-15-12)10-6-4-3-5-7-10/h3-7,11,14,18H,2,8-9H2,1H3,(H,15,16,17)/t11-/m0/s1
InChIKeyIHSPLRMPTPCNDW-NSHDSACASA-N
MW246.31 g/mol
LogP1.33
Rot. Bonds6

About (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol

(2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol (PubChem CID 98571652) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol
PubChem CID98571652
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1n[nH]nc1-c1ccccc1
InChIInChI=1S/C13H18N4O/c1-2-11(9-18)14-8-12-13(16-17-15-12)10-6-4-3-5-7-10/h3-7,11,14,18H,2,8-9H2,1H3,(H,15,16,17)/t11-/m0/s1
InChIKeyIHSPLRMPTPCNDW-NSHDSACASA-N
XLogP1.33
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-phenyl-2H-triazol-4-yl)methyl]pentan-3-amine
CID 63643657
(2S)-2-[(2-ethyl-5-phenyltriazol-4-yl)methylamino]butan-1-ol
CID 51684343
(2R)-2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]butan-1-ol
CID 124820127
N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine
CID 106225752
N-ethyl-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanamide
CID 63641906
(2R)-2-[(4-phenylphenyl)methylamino]butan-1-ol
CID 834361
methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
CID 63643313
1-ethoxy-N-[(5-phenyl-2H-triazol-4-yl)methyl]propan-2-amine
CID 63643148
(2S)-2-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124821957
1-methoxy-N-[(5-phenyl-2H-triazol-4-yl)methyl]propan-2-amine
CID 63644369
(2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124822746
4-ethyl-5-phenyl-2H-triazole
CID 15501643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol (CID 98571652) is (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1n[nH]nc1-c1ccccc1.
What is the InChIKey of (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol?
The InChIKey is IHSPLRMPTPCNDW-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-11(9-18)14-8-12-13(16-17-15-12)10-6-4-3-5-7-10/h3-7,11,14,18H,2,8-9H2,1H3,(H,15,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol?
(2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol has a molecular weight of 246.31 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]butan-1-ol is sourced from PubChem (CID 98571652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).