2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid

C10H15N5O5 — CID 64530785

IUPAC2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C10H15N5O5/c16-8(17)4-15(5-9(18)19)10(20)11-3-1-2-7-12-6-13-14-7/h6H,1-5H2,(H,11,20)(H,16,17)(H,18,19)(H,12,13,14)
InChIKeyITCXUTFTQOYFNL-UHFFFAOYSA-N
MW285.26 g/mol
LogP-1.08
Rot. Bonds8

About 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid

2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid (PubChem CID 64530785) has the molecular formula C10H15N5O5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
PubChem CID64530785
Molecular FormulaC10H15N5O5
Molecular Weight285.26 g/mol
Exact Mass285.11
IUPAC Name2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C10H15N5O5/c16-8(17)4-15(5-9(18)19)10(20)11-3-1-2-7-12-6-13-14-7/h6H,1-5H2,(H,11,20)(H,16,17)(H,18,19)(H,12,13,14)
InChIKeyITCXUTFTQOYFNL-UHFFFAOYSA-N
XLogP-1.08
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-oxoethyl)-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
CID 107438866
2-[2-methoxyethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
CID 79269696
2-[propyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid
CID 64530196
4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
CID 77044355
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 79153968
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64519264
3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-carboxamide
CID 64518007
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64530259
4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 64530398
3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64529990

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid (CID 64530785) is 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid?
The InChIKey is ITCXUTFTQOYFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O5/c16-8(17)4-15(5-9(18)19)10(20)11-3-1-2-7-12-6-13-14-7/h6H,1-5H2,(H,11,20)(H,16,17)(H,18,19)(H,12,13,14).
What are the key properties of 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid?
2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid has a molecular weight of 285.26 g/mol, XLogP of -1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 64530785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).