2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C9H12N4O3 — CID 61003986

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cnnc1CNC(=O)C1CC1C(=O)O
InChIInChI=1S/C9H12N4O3/c1-13-4-11-12-7(13)3-10-8(14)5-2-6(5)9(15)16/h4-6H,2-3H2,1H3,(H,10,14)(H,15,16)
InChIKeyUMSYPNGHSAPYOF-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.85
Rot. Bonds4

About 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 61003986) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID61003986
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cnnc1CNC(=O)C1CC1C(=O)O
InChIInChI=1S/C9H12N4O3/c1-13-4-11-12-7(13)3-10-8(14)5-2-6(5)9(15)16/h4-6H,2-3H2,1H3,(H,10,14)(H,15,16)
InChIKeyUMSYPNGHSAPYOF-UHFFFAOYSA-N
XLogP-0.85
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 61003986) is 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is Cn1cnnc1CNC(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is UMSYPNGHSAPYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-13-4-11-12-7(13)3-10-8(14)5-2-6(5)9(15)16/h4-6H,2-3H2,1H3,(H,10,14)(H,15,16).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 61003986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).