1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid

C12H12N5O3S+ — CID 164732693

IUPAC1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(C[n+]1ccc(-c2ncsn2)cn1)NC1(C(=O)O)CC1
InChIInChI=1S/C12H11N5O3S/c18-9(15-12(2-3-12)11(19)20)6-17-4-1-8(5-14-17)10-13-7-21-16-10/h1,4-5,7H,2-3,6H2,(H-,15,18,19,20)/p+1
InChIKeyIDAIVKVYTKYGDH-UHFFFAOYSA-O
MW306.33 g/mol
LogP-0.38
Rot. Bonds5

About 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid

1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 164732693) has the molecular formula C12H12N5O3S+ and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid
PubChem CID164732693
Molecular FormulaC12H12N5O3S+
Molecular Weight306.33 g/mol
Exact Mass306.07
IUPAC Name1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(C[n+]1ccc(-c2ncsn2)cn1)NC1(C(=O)O)CC1
InChIInChI=1S/C12H11N5O3S/c18-9(15-12(2-3-12)11(19)20)6-17-4-1-8(5-14-17)10-13-7-21-16-10/h1,4-5,7H,2-3,6H2,(H-,15,18,19,20)/p+1
InChIKeyIDAIVKVYTKYGDH-UHFFFAOYSA-O
XLogP-0.38
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid (CID 164732693) is 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid is O=C(C[n+]1ccc(-c2ncsn2)cn1)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is IDAIVKVYTKYGDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N5O3S/c18-9(15-12(2-3-12)11(19)20)6-17-4-1-8(5-14-17)10-13-7-21-16-10/h1,4-5,7H,2-3,6H2,(H-,15,18,19,20)/p+1.
What are the key properties of 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid?
1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 306.33 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(1,2,4-thiadiazol-3-yl)pyridazin-1-ium-1-yl]acetyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164732693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).