(1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine

C18H20ClN5 — CID 97230394

IUPAC(1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
SMILESCc1cccc(CN[C@@H](C)c2nnn(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C18H20ClN5/c1-12-5-4-6-16(21-12)11-20-13(2)18-14(3)24(23-22-18)17-9-7-15(19)8-10-17/h4-10,13,20H,11H2,1-3H3/t13-/m0/s1
InChIKeyJKVDCHYUTFFCJT-ZDUSSCGKSA-N
MW341.85 g/mol
LogP3.78
Rot. Bonds5

About (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine

(1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine (PubChem CID 97230394) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
PubChem CID97230394
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name(1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
SMILESCc1cccc(CN[C@@H](C)c2nnn(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C18H20ClN5/c1-12-5-4-6-16(21-12)11-20-13(2)18-14(3)24(23-22-18)17-9-7-15(19)8-10-17/h4-10,13,20H,11H2,1-3H3/t13-/m0/s1
InChIKeyJKVDCHYUTFFCJT-ZDUSSCGKSA-N
XLogP3.78
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671189
N-ethyl-1-[5-methyl-1-(4-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671245
N-[(6-methyl-2-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 62321412
1-(4-chloro-3-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 82994274
N-ethyl-1-[1-(4-ethylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671214
N-[(6-methyl-2-pyridinyl)methyl]-1-pyridin-4-ylethanamine
CID 62321260
(1R)-1-(4-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 81347820
1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671119
N-ethyl-3-[[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethylamino]methyl]benzamide
CID 138998289
N-[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylethanamine
CID 62321588
1-(4-methoxyphenyl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 55056902
N-[1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671120

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine?
The IUPAC name of (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine (CID 97230394) is (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine is Cc1cccc(CN[C@@H](C)c2nnn(-c3ccc(Cl)cc3)c2C)n1.
What is the InChIKey of (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine?
The InChIKey is JKVDCHYUTFFCJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-12-5-4-6-16(21-12)11-20-13(2)18-14(3)24(23-22-18)17-9-7-15(19)8-10-17/h4-10,13,20H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine?
(1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine has a molecular weight of 341.85 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 97230394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).