(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine

C13H17ClN4 — CID 81352643

IUPAC(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1nnc(CN[C@H](C)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H17ClN4/c1-9(11-4-6-12(14)7-5-11)15-8-13-17-16-10(2)18(13)3/h4-7,9,15H,8H2,1-3H3/t9-/m1/s1
InChIKeyRRQFWKSJGYCWGQ-SECBINFHSA-N
MW264.76 g/mol
LogP2.63
Rot. Bonds4

About (1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine

(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 81352643) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID81352643
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1nnc(CN[C@H](C)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H17ClN4/c1-9(11-4-6-12(14)7-5-11)15-8-13-17-16-10(2)18(13)3/h4-7,9,15H,8H2,1-3H3/t9-/m1/s1
InChIKeyRRQFWKSJGYCWGQ-SECBINFHSA-N
XLogP2.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 43524835
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylaniline
CID 43524706
(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81409230
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 81352561
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine
CID 43535659
(1R)-1-(2-bromophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81383502
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111538288
(1R)-1-(4-chlorophenyl)-N-[(1-propylimidazol-2-yl)methyl]ethanamine
CID 81353111
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131831
1-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
CID 115715335
2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524673
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81353293

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 81352643) is (1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine is Cc1nnc(CN[C@H](C)c2ccc(Cl)cc2)n1C.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is RRQFWKSJGYCWGQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-9(11-4-6-12(14)7-5-11)15-8-13-17-16-10(2)18(13)3/h4-7,9,15H,8H2,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 264.76 g/mol, XLogP of 2.63, 4 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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 81352643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).