2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid

C12H15N5O3 — CID 80689527

IUPAC2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
SMILESCn1cnc(CCNC(=O)c2cccn2CC(=O)O)n1
InChIInChI=1S/C12H15N5O3/c1-16-8-14-10(15-16)4-5-13-12(20)9-3-2-6-17(9)7-11(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,13,20)(H,18,19)
InChIKeyZAWIZJQUVLZVPI-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.33
Rot. Bonds6

About 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid

2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 80689527) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
PubChem CID80689527
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
SMILESCn1cnc(CCNC(=O)c2cccn2CC(=O)O)n1
InChIInChI=1S/C12H15N5O3/c1-16-8-14-10(15-16)4-5-13-12(20)9-3-2-6-17(9)7-11(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,13,20)(H,18,19)
InChIKeyZAWIZJQUVLZVPI-UHFFFAOYSA-N
XLogP-0.33
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79324658
2-[2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79330519
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 106041465
2-hydrazinyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80686371
2-[2-[(3-amino-3-oxopropyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325586
2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 80689290
2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 113345328
2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 114248465
2-amino-6-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80680803
3-methyl-4-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80685923
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
2-[2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]pyrrol-1-yl]acetic acid
CID 79324939

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid (CID 80689527) is 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid is Cn1cnc(CCNC(=O)c2cccn2CC(=O)O)n1.
What is the InChIKey of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is ZAWIZJQUVLZVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-16-8-14-10(15-16)4-5-13-12(20)9-3-2-6-17(9)7-11(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,13,20)(H,18,19).
What are the key properties of 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 277.28 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 80689527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).