2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C11H16N4O3 — CID 106281422

IUPAC2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)C1C(C(=O)O)C1(C)C)c1ncn[nH]1
InChIInChI=1S/C11H16N4O3/c1-5(8-12-4-13-15-8)14-9(16)6-7(10(17)18)11(6,2)3/h4-7H,1-3H3,(H,14,16)(H,17,18)(H,12,13,15)
InChIKeySGGFKBKDAWFXMR-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.34
Rot. Bonds4

About 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 106281422) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID106281422
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)C1C(C(=O)O)C1(C)C)c1ncn[nH]1
InChIInChI=1S/C11H16N4O3/c1-5(8-12-4-13-15-8)14-9(16)6-7(10(17)18)11(6,2)3/h4-7H,1-3H3,(H,14,16)(H,17,18)(H,12,13,15)
InChIKeySGGFKBKDAWFXMR-UHFFFAOYSA-N
XLogP0.34
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 95391108
6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114167863
2,2-dimethyl-3-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81399588
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 130162767
2,4,5-trimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxolane-3-carboxamide
CID 114167912
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
CID 103846656
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
(2R)-2-amino-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282665
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide
CID 106741649
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
2-(carbamoylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725995

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 106281422) is 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC(NC(=O)C1C(C(=O)O)C1(C)C)c1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is SGGFKBKDAWFXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-5(8-12-4-13-15-8)14-9(16)6-7(10(17)18)11(6,2)3/h4-7H,1-3H3,(H,14,16)(H,17,18)(H,12,13,15).
What are the key properties of 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106281422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).