3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid

C10H17N5O3 — CID 64702082

IUPAC3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C10H17N5O3/c1-10(2,4-8(16)17)13-9(18)15(3)5-7-11-6-12-14-7/h6H,4-5H2,1-3H3,(H,13,18)(H,16,17)(H,11,12,14)
InChIKeyIOCZZKOUVLGAIL-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.20
Rot. Bonds5

About 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid

3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 64702082) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID64702082
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C10H17N5O3/c1-10(2,4-8(16)17)13-9(18)15(3)5-7-11-6-12-14-7/h6H,4-5H2,1-3H3,(H,13,18)(H,16,17)(H,11,12,14)
InChIKeyIOCZZKOUVLGAIL-UHFFFAOYSA-N
XLogP0.20
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64519264
2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 113308290
2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 113416605
2-amino-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64519414
(2R)-3-hydroxy-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 80757816
3-amino-N,2,2,3-tetramethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 65267279
3-methyl-3-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 64699675
4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 64517335
N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64510292
2-anilino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64517287
2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 104833746

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid (CID 64702082) is 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid is CN(Cc1ncn[nH]1)C(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is IOCZZKOUVLGAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-10(2,4-8(16)17)13-9(18)15(3)5-7-11-6-12-14-7/h6H,4-5H2,1-3H3,(H,13,18)(H,16,17)(H,11,12,14).
What are the key properties of 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 255.28 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 64702082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).