2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine

C14H13ClFN5S — CID 82569599

IUPAC2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
SMILESCc1nc(CCN)sc1-c1nc(-c2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C14H13ClFN5S/c1-7-12(22-10(18-7)5-6-17)14-19-13(20-21-14)11-8(15)3-2-4-9(11)16/h2-4H,5-6,17H2,1H3,(H,19,20,21)
InChIKeyZVNLECKYDYQDOH-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.20
Rot. Bonds4

About 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine

2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine (PubChem CID 82569599) has the molecular formula C14H13ClFN5S and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
PubChem CID82569599
Molecular FormulaC14H13ClFN5S
Molecular Weight337.81 g/mol
Exact Mass337.06
IUPAC Name2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
SMILESCc1nc(CCN)sc1-c1nc(-c2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C14H13ClFN5S/c1-7-12(22-10(18-7)5-6-17)14-19-13(20-21-14)11-8(15)3-2-4-9(11)16/h2-4H,5-6,17H2,1H3,(H,19,20,21)
InChIKeyZVNLECKYDYQDOH-UHFFFAOYSA-N
XLogP3.20
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 82569596
2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
CID 82568816
2-[5-(4-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]ethanamine
CID 39356185
2-[5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
CID 82568832
2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine
CID 82569617
3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 61336353
[2-(2-chloro-6-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanamine
CID 82292580
2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethanamine
CID 16762381
2,4-dimethyl-5-(3-phenyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 114034068
2-(4-methyl-5-pyridin-3-yl-1,3-thiazol-2-yl)ethanamine
CID 39244014
4-(2-chloro-6-fluorophenyl)-5-(2,2-dimethylpropyl)-1H-pyrazol-3-amine
CID 43334977
4-(2-chloro-6-fluorophenyl)-5-(3-methoxythiophen-2-yl)-1H-pyrazol-3-amine
CID 81122411

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine (CID 82569599) is 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine is Cc1nc(CCN)sc1-c1nc(-c2c(F)cccc2Cl)n[nH]1.
What is the InChIKey of 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine?
The InChIKey is ZVNLECKYDYQDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5S/c1-7-12(22-10(18-7)5-6-17)14-19-13(20-21-14)11-8(15)3-2-4-9(11)16/h2-4H,5-6,17H2,1H3,(H,19,20,21).
What are the key properties of 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine?
2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine has a molecular weight of 337.81 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 82569599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).