2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid

C7H7N3O4 — CID 90766445

IUPAC2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC1c1ncn[nH]1
InChIInChI=1S/C7H7N3O4/c11-5(12)7(6(13)14)1-3(7)4-8-2-9-10-4/h2-3H,1H2,(H,11,12)(H,13,14)(H,8,9,10)
InChIKeyWLBZQFWCMIJGTD-UHFFFAOYSA-N
MW197.15 g/mol
LogP-0.55
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid

2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid (PubChem CID 90766445) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid
PubChem CID90766445
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC1c1ncn[nH]1
InChIInChI=1S/C7H7N3O4/c11-5(12)7(6(13)14)1-3(7)4-8-2-9-10-4/h2-3H,1H2,(H,11,12)(H,13,14)(H,8,9,10)
InChIKeyWLBZQFWCMIJGTD-UHFFFAOYSA-N
XLogP-0.55
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

rac-(1R,2S)-2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 93832263
rac-lithium(1+) (1R,2R)-2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 138039840
rac-(1R,2R)-2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 93832262
2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 61361019
2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid
CID 61360625
3,3-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanoic acid
CID 62933024
2,2-dimethyl-3-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 64836719
cis-(1S,2R)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid
CID 93832260
trans-(1S,2S)-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylic acid
CID 93832261
1-[(1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxylic acid
CID 165642360
2-methyl-4-(1H-1,2,4-triazol-3-yl)butanoic acid
CID 165696731
lithium(1+) 2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 165870476

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid (CID 90766445) is 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC1c1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid?
The InChIKey is WLBZQFWCMIJGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c11-5(12)7(6(13)14)1-3(7)4-8-2-9-10-4/h2-3H,1H2,(H,11,12)(H,13,14)(H,8,9,10).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid?
2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid has a molecular weight of 197.15 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)cyclopropane-1,1-dicarboxylic acid is sourced from PubChem (CID 90766445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).