3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid

C14H18N6O3S — CID 91836203

IUPAC3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid
SMILESO=C(CCN1CCN(c2ncn[nH]2)CC1)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H18N6O3S/c21-11(17-10-2-8-24-12(10)13(22)23)1-3-19-4-6-20(7-5-19)14-15-9-16-18-14/h2,8-9H,1,3-7H2,(H,17,21)(H,22,23)(H,15,16,18)
InChIKeyWFBZPXUREYKVLV-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.72
Rot. Bonds6

About 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid

3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid (PubChem CID 91836203) has the molecular formula C14H18N6O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid
PubChem CID91836203
Molecular FormulaC14H18N6O3S
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC Name3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid
SMILESO=C(CCN1CCN(c2ncn[nH]2)CC1)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H18N6O3S/c21-11(17-10-2-8-24-12(10)13(22)23)1-3-19-4-6-20(7-5-19)14-15-9-16-18-14/h2,8-9H,1,3-7H2,(H,17,21)(H,22,23)(H,15,16,18)
InChIKeyWFBZPXUREYKVLV-UHFFFAOYSA-N
XLogP0.72
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid (CID 91836203) is 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid is O=C(CCN1CCN(c2ncn[nH]2)CC1)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
The InChIKey is WFBZPXUREYKVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S/c21-11(17-10-2-8-24-12(10)13(22)23)1-3-19-4-6-20(7-5-19)14-15-9-16-18-14/h2,8-9H,1,3-7H2,(H,17,21)(H,22,23)(H,15,16,18).
What are the key properties of 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid has a molecular weight of 350.40 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 91836203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).