1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

C11H17N5O3 — CID 64532171

IUPAC1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCCc2ncn[nH]2)C1
InChIInChI=1S/C11H17N5O3/c17-10(18)8-3-5-16(6-8)11(19)12-4-1-2-9-13-7-14-15-9/h7-8H,1-6H2,(H,12,19)(H,17,18)(H,13,14,15)
InChIKeyNNYIIJIRJCZWIU-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.15
Rot. Bonds5

About 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 64532171) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID64532171
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCCc2ncn[nH]2)C1
InChIInChI=1S/C11H17N5O3/c17-10(18)8-3-5-16(6-8)11(19)12-4-1-2-9-13-7-14-15-9/h7-8H,1-6H2,(H,12,19)(H,17,18)(H,13,14,15)
InChIKeyNNYIIJIRJCZWIU-UHFFFAOYSA-N
XLogP-0.15
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64524307
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
CID 79609464
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid
CID 64561967
4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid
CID 64532366
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
4-hydroxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64532357
cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319787
3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 64532172
2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]azetidin-3-yl]acetic acid
CID 64618296
5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid
CID 107438867
4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64530789
2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 64523130

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 64532171) is 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NCCCc2ncn[nH]2)C1.
What is the InChIKey of 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NNYIIJIRJCZWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c17-10(18)8-3-5-16(6-8)11(19)12-4-1-2-9-13-7-14-15-9/h7-8H,1-6H2,(H,12,19)(H,17,18)(H,13,14,15).
What are the key properties of 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64532171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).