(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol

C14H18Cl2N4O — CID 167808709

IUPAC(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol
SMILESCCN(Cc1cn(-c2cccc(Cl)c2Cl)nn1)[C@@H](C)CO
InChIInChI=1S/C14H18Cl2N4O/c1-3-19(10(2)9-21)7-11-8-20(18-17-11)13-6-4-5-12(15)14(13)16/h4-6,8,10,21H,3,7,9H2,1-2H3/t10-/m0/s1
InChIKeyGUIHQCJATCIAND-JTQLQIEISA-N
MW329.23 g/mol
LogP2.78
Rot. Bonds6

About (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol

(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol (PubChem CID 167808709) has the molecular formula C14H18Cl2N4O and a molecular weight of 329.23 g/mol. Its IUPAC name is (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol
PubChem CID167808709
Molecular FormulaC14H18Cl2N4O
Molecular Weight329.23 g/mol
Exact Mass328.09
IUPAC Name(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol
SMILESCCN(Cc1cn(-c2cccc(Cl)c2Cl)nn1)[C@@H](C)CO
InChIInChI=1S/C14H18Cl2N4O/c1-3-19(10(2)9-21)7-11-8-20(18-17-11)13-6-4-5-12(15)14(13)16/h4-6,8,10,21H,3,7,9H2,1-2H3/t10-/m0/s1
InChIKeyGUIHQCJATCIAND-JTQLQIEISA-N
XLogP2.78
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 154781376
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
CID 120913278
(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510624
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
CID 120509559
4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
CID 81445238
1-[1-(2,3-dichlorophenyl)triazol-4-yl]ethanamine
CID 114419272
1-[1-(2-chlorophenyl)triazol-4-yl]propan-2-ol
CID 117167437
4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole
CID 130495737
[1-(2-propan-2-ylphenyl)triazol-4-yl]methanol
CID 62400894
N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103481809
1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968070
cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
CID 139020965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol?
The IUPAC name of (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol (CID 167808709) is (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol is CCN(Cc1cn(-c2cccc(Cl)c2Cl)nn1)[C@@H](C)CO.
What is the InChIKey of (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol?
The InChIKey is GUIHQCJATCIAND-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18Cl2N4O/c1-3-19(10(2)9-21)7-11-8-20(18-17-11)13-6-4-5-12(15)14(13)16/h4-6,8,10,21H,3,7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol?
(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol has a molecular weight of 329.23 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol is sourced from PubChem (CID 167808709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).