3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid

C14H19N5O3S — CID 91840515

IUPAC3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid
SMILESCCn1cnnc1CN(C)CCC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H19N5O3S/c1-3-19-9-15-17-11(19)8-18(2)6-4-12(20)16-10-5-7-23-13(10)14(21)22/h5,7,9H,3-4,6,8H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyJOEKLHIVLULCAA-UHFFFAOYSA-N
MW337.41 g/mol
LogP1.52
Rot. Bonds8

About 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid

3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid (PubChem CID 91840515) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid
PubChem CID91840515
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid
SMILESCCn1cnnc1CN(C)CCC(=O)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H19N5O3S/c1-3-19-9-15-17-11(19)8-18(2)6-4-12(20)16-10-5-7-23-13(10)14(21)22/h5,7,9H,3-4,6,8H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyJOEKLHIVLULCAA-UHFFFAOYSA-N
XLogP1.52
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid (CID 91840515) is 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid is CCn1cnnc1CN(C)CCC(=O)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid?
The InChIKey is JOEKLHIVLULCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-3-19-9-15-17-11(19)8-18(2)6-4-12(20)16-10-5-7-23-13(10)14(21)22/h5,7,9H,3-4,6,8H2,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid?
3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid has a molecular weight of 337.41 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl-methylamino]propanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 91840515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).