3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid

C12H19N5O3 — CID 106303640

IUPAC3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESCCn1cnnc1CNC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C12H19N5O3/c1-2-17-7-14-16-10(17)6-13-12(20)15-9(5-11(18)19)8-3-4-8/h7-9H,2-6H2,1H3,(H,18,19)(H2,13,15,20)
InChIKeyXPMFVEHVGCYZDU-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.35
Rot. Bonds7

About 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid

3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 106303640) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID106303640
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
SMILESCCn1cnnc1CNC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C12H19N5O3/c1-2-17-7-14-16-10(17)6-13-12(20)15-9(5-11(18)19)8-3-4-8/h7-9H,2-6H2,1H3,(H,18,19)(H2,13,15,20)
InChIKeyXPMFVEHVGCYZDU-UHFFFAOYSA-N
XLogP0.35
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 114170931
1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 94028869
(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170925
(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170932
2-cyclopropyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 106303825
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106303782
1-cyclopropyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 115769824
cis-(1R,3S)-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106320520
2-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclopentyl]acetic acid
CID 106303744
1-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 97060359
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106303816
2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 106302145

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid (CID 106303640) is 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid is CCn1cnnc1CNC(=O)NC(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is XPMFVEHVGCYZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-2-17-7-14-16-10(17)6-13-12(20)15-9(5-11(18)19)8-3-4-8/h7-9H,2-6H2,1H3,(H,18,19)(H2,13,15,20).
What are the key properties of 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid?
3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 281.32 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106303640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).