4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid

C10H17N5O3 — CID 55202100

IUPAC4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCn1cnnc1CCNC(=O)NCCCC(=O)O
InChIInChI=1S/C10H17N5O3/c1-15-7-13-14-8(15)4-6-12-10(18)11-5-2-3-9(16)17/h7H,2-6H2,1H3,(H,16,17)(H2,11,12,18)
InChIKeyDRJSNVCCDBAFIU-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.48
Rot. Bonds7

About 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid

4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 55202100) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID55202100
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCn1cnnc1CCNC(=O)NCCCC(=O)O
InChIInChI=1S/C10H17N5O3/c1-15-7-13-14-8(15)4-6-12-10(18)11-5-2-3-9(16)17/h7H,2-6H2,1H3,(H,16,17)(H2,11,12,18)
InChIKeyDRJSNVCCDBAFIU-UHFFFAOYSA-N
XLogP-0.48
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (CID 55202100) is 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is Cn1cnnc1CCNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is DRJSNVCCDBAFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-15-7-13-14-8(15)4-6-12-10(18)11-5-2-3-9(16)17/h7H,2-6H2,1H3,(H,16,17)(H2,11,12,18).
What are the key properties of 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 255.28 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55202100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).