2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine

C16H18ClN5S — CID 82568816

IUPAC2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
SMILESCc1nc(CCN)sc1-c1n[nH]c(CCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H18ClN5S/c1-10-15(23-14(19-10)8-9-18)16-20-13(21-22-16)7-4-11-2-5-12(17)6-3-11/h2-3,5-6H,4,7-9,18H2,1H3,(H,20,21,22)
InChIKeyHJBMQMJWJCMVQY-UHFFFAOYSA-N
MW347.88 g/mol
LogP3.18
Rot. Bonds6

About 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine

2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine (PubChem CID 82568816) has the molecular formula C16H18ClN5S and a molecular weight of 347.88 g/mol. Its IUPAC name is 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
PubChem CID82568816
Molecular FormulaC16H18ClN5S
Molecular Weight347.88 g/mol
Exact Mass347.10
IUPAC Name2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
SMILESCc1nc(CCN)sc1-c1n[nH]c(CCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H18ClN5S/c1-10-15(23-14(19-10)8-9-18)16-20-13(21-22-16)7-4-11-2-5-12(17)6-3-11/h2-3,5-6H,4,7-9,18H2,1H3,(H,20,21,22)
InChIKeyHJBMQMJWJCMVQY-UHFFFAOYSA-N
XLogP3.18
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.88
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[5-(4-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]ethanamine
CID 39356185
2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
CID 82569599
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-chloro-4-methyl-1,3-thiazol-2-yl)ethanamine
CID 16762381
5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine
CID 91704051
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
5-[2-(4-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole
CID 62504307
5-[2-[3-(4-chlorophenyl)propyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-thiazole
CID 158176861
2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 56773382
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine (CID 82568816) is 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine is Cc1nc(CCN)sc1-c1n[nH]c(CCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine?
The InChIKey is HJBMQMJWJCMVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5S/c1-10-15(23-14(19-10)8-9-18)16-20-13(21-22-16)7-4-11-2-5-12(17)6-3-11/h2-3,5-6H,4,7-9,18H2,1H3,(H,20,21,22).
What are the key properties of 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine?
2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine has a molecular weight of 347.88 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 82568816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).