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

C13H17ClN4O — CID 78933015

IUPAC(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCc1nnc(COc2ccc(Cl)cc2[C@@H](C)N)n1C
InChIInChI=1S/C13H17ClN4O/c1-8(15)11-6-10(14)4-5-12(11)19-7-13-17-16-9(2)18(13)3/h4-6,8H,7,15H2,1-3H3/t8-/m1/s1
InChIKeyFNJGZEWRHKIHTP-MRVPVSSYSA-N
MW280.76 g/mol
LogP2.38
Rot. Bonds4

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

(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (PubChem CID 78933015) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is (1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
PubChem CID78933015
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCc1nnc(COc2ccc(Cl)cc2[C@@H](C)N)n1C
InChIInChI=1S/C13H17ClN4O/c1-8(15)11-6-10(14)4-5-12(11)19-7-13-17-16-9(2)18(13)3/h4-6,8H,7,15H2,1-3H3/t8-/m1/s1
InChIKeyFNJGZEWRHKIHTP-MRVPVSSYSA-N
XLogP2.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine
CID 55145919
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methoxyphenyl]ethanamine
CID 82000899
1-[5-chloro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]ethanamine
CID 107041330
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 43524871
N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 43525018
(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 78932663
1-[2-[(5-chloro-1-methylimidazol-2-yl)methoxy]-5-methylphenyl]ethanamine
CID 60887486
1-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63499414
1-[5-chloro-2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 65318702
(1S)-1-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]ethanamine
CID 63366646
(1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine
CID 78932855
(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The IUPAC name of (1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (CID 78933015) is (1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is Cc1nnc(COc2ccc(Cl)cc2[C@@H](C)N)n1C.
What is the InChIKey of (1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The InChIKey is FNJGZEWRHKIHTP-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-8(15)11-6-10(14)4-5-12(11)19-7-13-17-16-9(2)18(13)3/h4-6,8H,7,15H2,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine has a molecular weight of 280.76 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 78933015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).