(2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol

C13H18N4O — CID 22853921

IUPAC(2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol
SMILESCC(NC[C@H](C)O)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C13H18N4O/c1-9(18)7-14-10(2)11-4-3-5-12(6-11)13-15-8-16-17-13/h3-6,8-10,14,18H,7H2,1-2H3,(H,15,16,17)/t9-,10?/m0/s1
InChIKeyOBMMSJXCJGXKJQ-RGURZIINSA-N
MW246.31 g/mol
LogP1.50
Rot. Bonds5

About (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol

(2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol (PubChem CID 22853921) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol
PubChem CID22853921
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol
SMILESCC(NC[C@H](C)O)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C13H18N4O/c1-9(18)7-14-10(2)11-4-3-5-12(6-11)13-15-8-16-17-13/h3-6,8-10,14,18H,7H2,1-2H3,(H,15,16,17)/t9-,10?/m0/s1
InChIKeyOBMMSJXCJGXKJQ-RGURZIINSA-N
XLogP1.50
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[1-[3-(1,2,4-oxadiazol-5-yl)phenyl]ethylamino]propan-2-ol
CID 22853920
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
(2R)-1-[[(1R)-1-(3-methylphenyl)ethyl]amino]propan-2-ol
CID 93288092
(1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine
CID 99853538
(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111796619
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline
CID 97338569
1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814422
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
N-(2-hydroxy-1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 110001278
(2S)-1-[[(1S)-1-pyridin-3-ylethyl]amino]propan-2-ol
CID 93082162

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol (CID 22853921) is (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol is CC(NC[C@H](C)O)c1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol?
The InChIKey is OBMMSJXCJGXKJQ-RGURZIINSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9(18)7-14-10(2)11-4-3-5-12(6-11)13-15-8-16-17-13/h3-6,8-10,14,18H,7H2,1-2H3,(H,15,16,17)/t9-,10?/m0/s1.
What are the key properties of (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol?
(2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol has a molecular weight of 246.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol is sourced from PubChem (CID 22853921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).