5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C12H14N4O3S — CID 62055923

IUPAC5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H14N4O3S/c1-8-11(12(18)19)13-14-16(8)6-10(17)15(2)5-9-3-4-20-7-9/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyZLYRDEDCITVTCG-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.00
Rot. Bonds5

About 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62055923) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62055923
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H14N4O3S/c1-8-11(12(18)19)13-14-16(8)6-10(17)15(2)5-9-3-4-20-7-9/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyZLYRDEDCITVTCG-UHFFFAOYSA-N
XLogP1.00
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Thiophen-3-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642933
1-[(5-Bromothiophen-3-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642936
5-(Difluoromethyl)-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
CID 102644808
1-[(5-Bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644811
Ethyl 5-(difluoromethyl)-1-(thiophen-3-ylmethyl)triazole-4-carboxylate
CID 113720076
[3-(Hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
CID 97413547
1-[2-[Methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43528373
5-Methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid
CID 55029695
5-Propyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
CID 55029784
5-Propan-2-yl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
CID 62053674
1-[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62053689
5-Methyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylic acid
CID 62054037

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 62055923) is 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)N(C)Cc1ccsc1.
What is the InChIKey of 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is ZLYRDEDCITVTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8-11(12(18)19)13-14-16(8)6-10(17)15(2)5-9-3-4-20-7-9/h3-4,7H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62055923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).