3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid

C17H21N7O4S — CID 167800379

IUPAC3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid
SMILESCC(C)N(CCc1cn(-c2ccsc2C(=O)O)nn1)C(=O)Cn1cc(CO)nn1
InChIInChI=1S/C17H21N7O4S/c1-11(2)23(15(26)9-22-7-13(10-25)19-20-22)5-3-12-8-24(21-18-12)14-4-6-29-16(14)17(27)28/h4,6-8,11,25H,3,5,9-10H2,1-2H3,(H,27,28)
InChIKeyVCJYFVGTGZIXHW-UHFFFAOYSA-N
MW419.47 g/mol
LogP0.59
Rot. Bonds9

About 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid

3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid (PubChem CID 167800379) has the molecular formula C17H21N7O4S and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid
PubChem CID167800379
Molecular FormulaC17H21N7O4S
Molecular Weight419.47 g/mol
Exact Mass419.14
IUPAC Name3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid
SMILESCC(C)N(CCc1cn(-c2ccsc2C(=O)O)nn1)C(=O)Cn1cc(CO)nn1
InChIInChI=1S/C17H21N7O4S/c1-11(2)23(15(26)9-22-7-13(10-25)19-20-22)5-3-12-8-24(21-18-12)14-4-6-29-16(14)17(27)28/h4,6-8,11,25H,3,5,9-10H2,1-2H3,(H,27,28)
InChIKeyVCJYFVGTGZIXHW-UHFFFAOYSA-N
XLogP0.59
TPSA139.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid (CID 167800379) is 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid is CC(C)N(CCc1cn(-c2ccsc2C(=O)O)nn1)C(=O)Cn1cc(CO)nn1.
What is the InChIKey of 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is VCJYFVGTGZIXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O4S/c1-11(2)23(15(26)9-22-7-13(10-25)19-20-22)5-3-12-8-24(21-18-12)14-4-6-29-16(14)17(27)28/h4,6-8,11,25H,3,5,9-10H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid?
3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 419.47 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-[4-(hydroxymethyl)triazol-1-yl]acetyl]-propan-2-ylamino]ethyl]triazol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167800379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).