4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid

C9H15N5O3 — CID 64519264

IUPAC4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H15N5O3/c1-14(5-7-11-6-12-13-7)9(17)10-4-2-3-8(15)16/h6H,2-5H2,1H3,(H,10,17)(H,15,16)(H,11,12,13)
InChIKeyWENWIQIYUAKDMV-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.19
Rot. Bonds6

About 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid

4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 64519264) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID64519264
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H15N5O3/c1-14(5-7-11-6-12-13-7)9(17)10-4-2-3-8(15)16/h6H,2-5H2,1H3,(H,10,17)(H,15,16)(H,11,12,13)
InChIKeyWENWIQIYUAKDMV-UHFFFAOYSA-N
XLogP-0.19
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.19
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

2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 113308290
3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64702082
4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 122022151
4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 64530398
2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 113416605
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
(2R)-3-hydroxy-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 80757816
2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
CID 64530785
(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
CID 107146183
1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 79153968

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid (CID 64519264) is 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid is CN(Cc1ncn[nH]1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is WENWIQIYUAKDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-14(5-7-11-6-12-13-7)9(17)10-4-2-3-8(15)16/h6H,2-5H2,1H3,(H,10,17)(H,15,16)(H,11,12,13).
What are the key properties of 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 64519264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).