5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid

C13H16N4O3S — CID 167962284

IUPAC5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1nnc(CCNC(=O)Cc2cc(C(=O)O)cs2)n1C
InChIInChI=1S/C13H16N4O3S/c1-8-15-16-11(17(8)2)3-4-14-12(18)6-10-5-9(7-21-10)13(19)20/h5,7H,3-4,6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyHPTSBXUPOMYFPW-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.78
Rot. Bonds6

About 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid

5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 167962284) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID167962284
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1nnc(CCNC(=O)Cc2cc(C(=O)O)cs2)n1C
InChIInChI=1S/C13H16N4O3S/c1-8-15-16-11(17(8)2)3-4-14-12(18)6-10-5-9(7-21-10)13(19)20/h5,7H,3-4,6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyHPTSBXUPOMYFPW-UHFFFAOYSA-N
XLogP0.78
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid with MolForge

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Related Compounds

4-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-3-methylbenzoic acid
CID 166275418
N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146126691
4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
CID 50988979
5-[2-oxo-2-(1-phenylpropylamino)ethyl]thiophene-3-carboxylic acid
CID 166284591
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
CID 43524935
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888084
5-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 63330474
2-(4-bromothiophen-2-yl)-N-butylacetamide
CID 110769883
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56547054
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111493682
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid
CID 43524865

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid (CID 167962284) is 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid is Cc1nnc(CCNC(=O)Cc2cc(C(=O)O)cs2)n1C.
What is the InChIKey of 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is HPTSBXUPOMYFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-15-16-11(17(8)2)3-4-14-12(18)6-10-5-9(7-21-10)13(19)20/h5,7H,3-4,6H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid?
5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 167962284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).