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

C9H13N5O3 — CID 106283288

IUPAC1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)NC1(C(=O)O)CC1)c1ncn[nH]1
InChIInChI=1S/C9H13N5O3/c1-5(6-10-4-11-14-6)12-8(17)13-9(2-3-9)7(15)16/h4-5H,2-3H2,1H3,(H,15,16)(H,10,11,14)(H2,12,13,17)
InChIKeyLWGFOMBWYLDCFK-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.22
Rot. Bonds4

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

1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 106283288) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID106283288
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)NC1(C(=O)O)CC1)c1ncn[nH]1
InChIInChI=1S/C9H13N5O3/c1-5(6-10-4-11-14-6)12-8(17)13-9(2-3-9)7(15)16/h4-5H,2-3H2,1H3,(H,15,16)(H,10,11,14)(H2,12,13,17)
InChIKeyLWGFOMBWYLDCFK-UHFFFAOYSA-N
XLogP-0.22
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106283274
1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 106283407
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 130162767
1-cyclopropyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103912459
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283285
(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 106283391
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid (CID 106283288) is 1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid is CC(NC(=O)NC1(C(=O)O)CC1)c1ncn[nH]1.
What is the InChIKey of 1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is LWGFOMBWYLDCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-5(6-10-4-11-14-6)12-8(17)13-9(2-3-9)7(15)16/h4-5H,2-3H2,1H3,(H,15,16)(H,10,11,14)(H2,12,13,17).
What are the key properties of 1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid?
1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106283288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).