1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

C16H23ClN4 — CID 105003241

IUPAC1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(NCC)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H23ClN4/c1-4-8-21-16(19-11-20-21)10-15(18-5-2)13-7-6-12(3)14(17)9-13/h6-7,9,11,15,18H,4-5,8,10H2,1-3H3
InChIKeyWQGQHYYLIBIHKK-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.54
Rot. Bonds7

About 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 105003241) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID105003241
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(NCC)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H23ClN4/c1-4-8-21-16(19-11-20-21)10-15(18-5-2)13-7-6-12(3)14(17)9-13/h6-7,9,11,15,18H,4-5,8,10H2,1-3H3
InChIKeyWQGQHYYLIBIHKK-UHFFFAOYSA-N
XLogP3.54
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003000
1-(3,4-dimethylphenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997849
[1-(3-bromo-4-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105319130
1-(4-bromo-2-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002922
[1-(3-methoxy-4-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105319092
N-[1-(3,4-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002147
N-[1-(3-bromo-4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115567852
1-(2,5-dibromophenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003171
1-(3-chloro-4-methylphenyl)-N-ethyl-2-phenylethanamine
CID 55224707
N-ethyl-1-(3-ethylthiophen-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003199
1-(3-chloro-4-methylphenyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 63195285
[1-(2-chlorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105211153

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (CID 105003241) is 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is CCCn1ncnc1CC(NCC)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is WQGQHYYLIBIHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-4-8-21-16(19-11-20-21)10-15(18-5-2)13-7-6-12(3)14(17)9-13/h6-7,9,11,15,18H,4-5,8,10H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 306.84 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 105003241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).