1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine

C11H13ClN4 — CID 117167372

IUPAC1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1cnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN4/c1-8(13-2)11-7-14-15-16(11)10-5-3-9(12)4-6-10/h3-8,13H,1-2H3
InChIKeyIEWLROKYVLBBCA-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.20
Rot. Bonds3

About 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine

1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine (PubChem CID 117167372) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine
PubChem CID117167372
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1cnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN4/c1-8(13-2)11-7-14-15-16(11)10-5-3-9(12)4-6-10/h3-8,13H,1-2H3
InChIKeyIEWLROKYVLBBCA-UHFFFAOYSA-N
XLogP2.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-methoxyphenyl)triazol-4-yl]-N-methylethanamine
CID 117167252
2-[5-[1-(methylamino)ethyl]triazol-1-yl]phenol
CID 117167122
N-methyl-1-(3-methyltriazol-4-yl)ethanamine
CID 114687181
(1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride
CID 167732679
3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167425
2,2-difluoro-N-methyl-1-(3-phenyltriazol-4-yl)ethanamine
CID 103517148
1-N,2-N,2-N,2-tetramethyl-1-(3-phenyltriazol-4-yl)propane-1,2-diamine
CID 114688285
2,2,2-trifluoro-N-methyl-1-(3-phenyltriazol-4-yl)ethanamine
CID 105043304
1-[3-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167329
1-[3-(4-fluorophenyl)triazol-4-yl]ethanamine
CID 117167368
1-[3-(3-chlorophenyl)triazol-4-yl]ethanol
CID 117167214
1-(furan-2-yl)-N-methyl-1-(3-phenyltriazol-4-yl)methanamine
CID 114687548

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine (CID 117167372) is 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine is CNC(C)c1cnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine?
The InChIKey is IEWLROKYVLBBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-8(13-2)11-7-14-15-16(11)10-5-3-9(12)4-6-10/h3-8,13H,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine?
1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine has a molecular weight of 236.71 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)triazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 117167372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).