4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline

C16H20N6S — CID 82569596

IUPAC4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCc1nc(CCN)sc1-c1nc(-c2ccc(N(C)C)cc2)n[nH]1
InChIInChI=1S/C16H20N6S/c1-10-14(23-13(18-10)8-9-17)16-19-15(20-21-16)11-4-6-12(7-5-11)22(2)3/h4-7H,8-9,17H2,1-3H3,(H,19,20,21)
InChIKeyLBZZXXLJTLNBKZ-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.47
Rot. Bonds5

About 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline

4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline (PubChem CID 82569596) has the molecular formula C16H20N6S and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
PubChem CID82569596
Molecular FormulaC16H20N6S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC Name4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCc1nc(CCN)sc1-c1nc(-c2ccc(N(C)C)cc2)n[nH]1
InChIInChI=1S/C16H20N6S/c1-10-14(23-13(18-10)8-9-17)16-19-15(20-21-16)11-4-6-12(7-5-11)22(2)3/h4-7H,8-9,17H2,1-3H3,(H,19,20,21)
InChIKeyLBZZXXLJTLNBKZ-UHFFFAOYSA-N
XLogP2.47
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[5-[3-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamine
CID 82569599
2-[5-(4-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]ethanamine
CID 39356185
2,4-dimethyl-5-(3-phenyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 114034068
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-[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-pyridin-3-yl-1,3-thiazol-2-yl)ethanamine
CID 39244014
2-[4-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenyl]ethanamine
CID 62732647
ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate
CID 66289868
4-[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 82479150
4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650
4-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-dimethylaniline
CID 61338708

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline (CID 82569596) is 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline is Cc1nc(CCN)sc1-c1nc(-c2ccc(N(C)C)cc2)n[nH]1.
What is the InChIKey of 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The InChIKey is LBZZXXLJTLNBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c1-10-14(23-13(18-10)8-9-17)16-19-15(20-21-16)11-4-6-12(7-5-11)22(2)3/h4-7H,8-9,17H2,1-3H3,(H,19,20,21).
What are the key properties of 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline has a molecular weight of 328.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-aminoethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 82569596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).