2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid

C11H13N5O3 — CID 66288353

IUPAC2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid
SMILESN#CCCN(C(=O)c1cn(CC(=O)O)nn1)C1CC1
InChIInChI=1S/C11H13N5O3/c12-4-1-5-16(8-2-3-8)11(19)9-6-15(14-13-9)7-10(17)18/h6,8H,1-3,5,7H2,(H,17,18)
InChIKeyZAHBWAOKBGTMDG-UHFFFAOYSA-N
MW263.26 g/mol
LogP-0.12
Rot. Bonds6

About 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288353) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288353
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid
SMILESN#CCCN(C(=O)c1cn(CC(=O)O)nn1)C1CC1
InChIInChI=1S/C11H13N5O3/c12-4-1-5-16(8-2-3-8)11(19)9-6-15(14-13-9)7-10(17)18/h6,8H,1-3,5,7H2,(H,17,18)
InChIKeyZAHBWAOKBGTMDG-UHFFFAOYSA-N
XLogP-0.12
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-N-(2-cyanoethyl)-N-cyclopropylpyridazine-3-carboxamide
CID 62159894
6-[2-cyanoethyl(cyclopropyl)carbamoyl]pyridine-3-carboxylic acid
CID 54997229
2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289181
2-[4-[cyclopropylmethyl(propan-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66288762
N-(2-cyanoethyl)-N-cyclopropylpyridazine-4-carboxamide
CID 112702167
2-[4-[cyclopentyl-[(3-fluorophenyl)methyl]carbamoyl]triazol-1-yl]acetic acid
CID 146138168
N-(2-cyanoethyl)-N-cyclopropyl-3-ethyl-1-methylpyrazole-4-carboxamide
CID 103893889
N-(2-cyanoethyl)-N-cyclopropyl-4-(dimethylamino)benzamide
CID 54997505
4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid
CID 61040006
4-chloro-N-(2-cyanoethyl)-N-cyclopropylpyridine-2-carboxamide
CID 61053675
2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288728
N-(2-cyanoethyl)-N-cyclopropyl-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104625544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid (CID 66288353) is 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid is N#CCCN(C(=O)c1cn(CC(=O)O)nn1)C1CC1.
What is the InChIKey of 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is ZAHBWAOKBGTMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c12-4-1-5-16(8-2-3-8)11(19)9-6-15(14-13-9)7-10(17)18/h6,8H,1-3,5,7H2,(H,17,18).
What are the key properties of 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 263.26 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyanoethyl(cyclopropyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).