(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine

C15H21ClN4 — CID 81353293

IUPAC(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCC(C)Cn1ncnc1CN[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN4/c1-11(2)9-20-15(18-10-19-20)8-17-12(3)13-4-6-14(16)7-5-13/h4-7,10-12,17H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyMXWQTWKDGVCXBT-GFCCVEGCSA-N
MW292.81 g/mol
LogP3.44
Rot. Bonds6

About (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine

(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 81353293) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID81353293
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCC(C)Cn1ncnc1CN[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN4/c1-11(2)9-20-15(18-10-19-20)8-17-12(3)13-4-6-14(16)7-5-13/h4-7,10-12,17H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyMXWQTWKDGVCXBT-GFCCVEGCSA-N
XLogP3.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine with MolForge

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Related Compounds

(1R)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-4-ylethanamine
CID 81409705
(1R)-1-(2-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81378193
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79441588
(1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81354542
(1R)-1-(furan-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81400665
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79430522
(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 83195321
1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 105160739
(1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
CID 81348880
(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81352643
2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 107155976
(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81354039

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine (CID 81353293) is (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine is CC(C)Cn1ncnc1CN[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is MXWQTWKDGVCXBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-11(2)9-20-15(18-10-19-20)8-17-12(3)13-4-6-14(16)7-5-13/h4-7,10-12,17H,8-9H2,1-3H3/t12-/m1/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 292.81 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 81353293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).