2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol

C13H16Cl2N4O — CID 75503411

IUPAC2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol
SMILESCCC(CO)NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H16Cl2N4O/c1-2-9(8-20)16-6-10-7-19(18-17-10)11-3-4-12(14)13(15)5-11/h3-5,7,9,16,20H,2,6,8H2,1H3
InChIKeyLAAUCOPWBIYZBX-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.43
Rot. Bonds6

About 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol

2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol (PubChem CID 75503411) has the molecular formula C13H16Cl2N4O and a molecular weight of 315.20 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol
PubChem CID75503411
Molecular FormulaC13H16Cl2N4O
Molecular Weight315.20 g/mol
Exact Mass314.07
IUPAC Name2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol
SMILESCCC(CO)NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H16Cl2N4O/c1-2-9(8-20)16-6-10-7-19(18-17-10)11-3-4-12(14)13(15)5-11/h3-5,7,9,16,20H,2,6,8H2,1H3
InChIKeyLAAUCOPWBIYZBX-UHFFFAOYSA-N
XLogP2.43
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol with MolForge

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Related Compounds

2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
CID 120510027
(2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
CID 120510866
(2S)-2-[(1-methyltriazol-4-yl)methylamino]butan-1-ol
CID 104980852
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid
CID 120510303
(3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol
CID 100706851
6-chloro-N-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl]pyridin-3-amine
CID 167872795
N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107622995
[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid
CID 146424923
bis(1-[1-(3,4-dichlorophenyl)triazol-4-yl]-N,N-dimethylmethanamine);[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine;hydrochloride
CID 161372896
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid
CID 122036737
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096
N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204430

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol (CID 75503411) is 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol is CCC(CO)NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol?
The InChIKey is LAAUCOPWBIYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O/c1-2-9(8-20)16-6-10-7-19(18-17-10)11-3-4-12(14)13(15)5-11/h3-5,7,9,16,20H,2,6,8H2,1H3.
What are the key properties of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol?
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol has a molecular weight of 315.20 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol is sourced from PubChem (CID 75503411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).