(1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C12H14ClFN4 — CID 97323162

IUPAC(1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1ncnn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFN4/c1-8(10-4-3-9(14)5-11(10)13)15-6-12-16-7-17-18(12)2/h3-5,7-8,15H,6H2,1-2H3/t8-/m0/s1
InChIKeyNYHCNHCMRSYEMW-QMMMGPOBSA-N
MW268.72 g/mol
LogP2.46
Rot. Bonds4

About (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

(1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 97323162) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID97323162
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name(1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1ncnn1C)c1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFN4/c1-8(10-4-3-9(14)5-11(10)13)15-6-12-16-7-17-18(12)2/h3-5,7-8,15H,6H2,1-2H3/t8-/m0/s1
InChIKeyNYHCNHCMRSYEMW-QMMMGPOBSA-N
XLogP2.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
CID 51039754
1-[(2-Chloro-6-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
CID 25473621
1-[1-(4-Chlorophenyl)propan-2-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 45827921
1-[(2,4-Dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 51084719
1-[(2-Chloro-6-fluorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 51084720
7-(2-Chloro-6-fluorobenzyl)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
CID 53193662
1-(2,5-dichlorophenyl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 72114167
N-[(2-chlorophenyl)methyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine
CID 72146512
1-[1-(3-Chlorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 75374777
5-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 118740675
6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 118740676
N-[(2-chlorophenyl)methyl]-2-methyl-1,2,4-triazol-3-amine
CID 118740688

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 97323162) is (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is C[C@H](NCc1ncnn1C)c1ccc(F)cc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is NYHCNHCMRSYEMW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-8(10-4-3-9(14)5-11(10)13)15-6-12-16-7-17-18(12)2/h3-5,7-8,15H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
(1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 268.72 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 97323162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).