2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid

C10H15N5O3 — CID 114126259

IUPAC2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)NCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C10H15N5O3/c1-3-4-7(9(16)17)13-10(18)11-5-8-12-6-15(2)14-8/h3,6-7H,1,4-5H2,2H3,(H,16,17)(H2,11,13,18)
InChIKeyFFUSHXQQUMIIIZ-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.36
Rot. Bonds6

About 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid

2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid (PubChem CID 114126259) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid
PubChem CID114126259
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)NCc1ncn(C)n1)C(=O)O
InChIInChI=1S/C10H15N5O3/c1-3-4-7(9(16)17)13-10(18)11-5-8-12-6-15(2)14-8/h3,6-7H,1,4-5H2,2H3,(H,16,17)(H2,11,13,18)
InChIKeyFFUSHXQQUMIIIZ-UHFFFAOYSA-N
XLogP-0.36
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 114126255
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid
CID 106900498
(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 80683623
1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 103882156
2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid
CID 114114312
(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 103886026
1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 100752449
1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea
CID 103882237
2,2-dimethyl-3-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114124827
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide
CID 103883571

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid?
The IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid (CID 114126259) is 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid?
The canonical SMILES for 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid is C=CCC(NC(=O)NCc1ncn(C)n1)C(=O)O.
What is the InChIKey of 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid?
The InChIKey is FFUSHXQQUMIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-3-4-7(9(16)17)13-10(18)11-5-8-12-6-15(2)14-8/h3,6-7H,1,4-5H2,2H3,(H,16,17)(H2,11,13,18).
What are the key properties of 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid?
2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid is sourced from PubChem (CID 114126259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).