3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid

C10H13N5O2S — CID 79401907

IUPAC3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCc2nncn2C)c1C(=O)O
InChIInChI=1S/C10H13N5O2S/c1-6-8(10(16)17)9(18-14-6)11-4-3-7-13-12-5-15(7)2/h5,11H,3-4H2,1-2H3,(H,16,17)
InChIKeyVRFRTTZIDDKZEA-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.93
Rot. Bonds5

About 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79401907) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID79401907
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCc2nncn2C)c1C(=O)O
InChIInChI=1S/C10H13N5O2S/c1-6-8(10(16)17)9(18-14-6)11-4-3-7-13-12-5-15(7)2/h5,11H,3-4H2,1-2H3,(H,16,17)
InChIKeyVRFRTTZIDDKZEA-UHFFFAOYSA-N
XLogP0.93
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid
CID 63756912
3-amino-N-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxamide
CID 103380246
3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
CID 79402917
3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79402452
4-methylsulfanyl-5-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2-thiazole-3,5-diamine
CID 103361244
3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401995
6-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 63330922
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 81282456
5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carboxylic acid
CID 55219505
5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402437
5-[2-(methanesulfonamido)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402056

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid (CID 79401907) is 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCc2nncn2C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is VRFRTTZIDDKZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-6-8(10(16)17)9(18-14-6)11-4-3-7-13-12-5-15(7)2/h5,11H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79401907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).