2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine

C14H19ClN4 — CID 98022097

IUPAC2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine
SMILESCc1c(Cl)cccc1-n1nc(C(C)C)nc1CCN
InChIInChI=1S/C14H19ClN4/c1-9(2)14-17-13(7-8-16)19(18-14)12-6-4-5-11(15)10(12)3/h4-6,9H,7-8,16H2,1-3H3
InChIKeyDAQLHWGJHDXFDJ-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.85
Rot. Bonds4

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

2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 98022097) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine
PubChem CID98022097
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine
SMILESCc1c(Cl)cccc1-n1nc(C(C)C)nc1CCN
InChIInChI=1S/C14H19ClN4/c1-9(2)14-17-13(7-8-16)19(18-14)12-6-4-5-11(15)10(12)3/h4-6,9H,7-8,16H2,1-3H3
InChIKeyDAQLHWGJHDXFDJ-UHFFFAOYSA-N
XLogP2.85
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chloro-2-methylphenyl)-5-propan-2-ylpyrazol-4-yl]ethanamine
CID 95481921
2-[1-(3-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
CID 82091408
2-[2-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 98022813
1-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]ethanamine
CID 82227906
[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]methanamine
CID 82083524
2-[1-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667867
[1-(3-chloro-2-methylphenyl)-5-ethylpyrazol-4-yl]methanamine
CID 82297300
[1-(3-chloro-2-methylphenyl)imidazol-2-yl]methanamine
CID 82286820
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671235
4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-amine
CID 134086884
[1-(2,3-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 82478674
1-(2,4-dichlorophenyl)-5-methyl-3-propan-2-yl-1,2,4-triazole
CID 123784071

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine (CID 98022097) is 2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine is Cc1c(Cl)cccc1-n1nc(C(C)C)nc1CCN.
What is the InChIKey of 2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is DAQLHWGJHDXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-9(2)14-17-13(7-8-16)19(18-14)12-6-4-5-11(15)10(12)3/h4-6,9H,7-8,16H2,1-3H3.
What are the key properties of 2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine?
2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 278.79 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 98022097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).