2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine

C12H15ClN4 — CID 114064904

IUPAC2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1nc(C)n(-c2ccc(CCN)c(Cl)c2)n1
InChIInChI=1S/C12H15ClN4/c1-8-15-9(2)17(16-8)11-4-3-10(5-6-14)12(13)7-11/h3-4,7H,5-6,14H2,1-2H3
InChIKeyXPUGNQNIHHGVTM-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.04
Rot. Bonds3

About 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine

2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 114064904) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID114064904
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1nc(C)n(-c2ccc(CCN)c(Cl)c2)n1
InChIInChI=1S/C12H15ClN4/c1-8-15-9(2)17(16-8)11-4-3-10(5-6-14)12(13)7-11/h3-4,7H,5-6,14H2,1-2H3
InChIKeyXPUGNQNIHHGVTM-UHFFFAOYSA-N
XLogP2.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667858
2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82481041
2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82482089
4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 59974876
N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 62130836
N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylphenyl]methyl]ethanamine
CID 62128464
2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile
CID 102624772
1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole
CID 107085916
bis(2-(2,4-dichlorophenyl)ethanamine);hydrochloride
CID 175176503
2-[2-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanamine
CID 114064893
2-[1-(4-bromo-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82490017
2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82489374

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine (CID 114064904) is 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine is Cc1nc(C)n(-c2ccc(CCN)c(Cl)c2)n1.
What is the InChIKey of 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is XPUGNQNIHHGVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-8-15-9(2)17(16-8)11-4-3-10(5-6-14)12(13)7-11/h3-4,7H,5-6,14H2,1-2H3.
What are the key properties of 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 250.73 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 114064904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).