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

C10H17N5O3 — CID 64518111

IUPAC2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C10H17N5O3/c1-4-7(9(16)17)15(3)10(18)14(2)5-8-11-6-12-13-8/h6-7H,4-5H2,1-3H3,(H,16,17)(H,11,12,13)
InChIKeyFYECHQCIHGAEED-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.15
Rot. Bonds5

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

2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 64518111) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID64518111
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C10H17N5O3/c1-4-7(9(16)17)15(3)10(18)14(2)5-8-11-6-12-13-8/h6-7H,4-5H2,1-3H3,(H,16,17)(H,11,12,13)
InChIKeyFYECHQCIHGAEED-UHFFFAOYSA-N
XLogP0.15
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64511307
2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 113416605
N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64510292
2-[cyclopropyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64516941
(2R)-3-hydroxy-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 80757816
(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
CID 107146183
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
4-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64519801
2-amino-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64519414
4-amino-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 81080305
N-methyl-2-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 112695743
N-methyl-2-(propan-2-ylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64518263

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid (CID 64518111) is 2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is FYECHQCIHGAEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-4-7(9(16)17)15(3)10(18)14(2)5-8-11-6-12-13-8/h6-7H,4-5H2,1-3H3,(H,16,17)(H,11,12,13).
What are the key properties of 2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 255.28 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 64518111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).