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

C11H19N5O3 — CID 64516940

IUPAC2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)Cc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-4-5-8(10(17)18)14-11(19)16(2)6-9-12-7-13-15-9/h7-8H,3-6H2,1-2H3,(H,14,19)(H,17,18)(H,12,13,15)
InChIKeyOWKNECQDARYOKH-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.59
Rot. Bonds7

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

2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid (PubChem CID 64516940) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
PubChem CID64516940
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)Cc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-4-5-8(10(17)18)14-11(19)16(2)6-9-12-7-13-15-9/h7-8H,3-6H2,1-2H3,(H,14,19)(H,17,18)(H,12,13,15)
InChIKeyOWKNECQDARYOKH-UHFFFAOYSA-N
XLogP0.59
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid (CID 64516940) is 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid is CCCCC(NC(=O)N(C)Cc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid?
The InChIKey is OWKNECQDARYOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-3-4-5-8(10(17)18)14-11(19)16(2)6-9-12-7-13-15-9/h7-8H,3-6H2,1-2H3,(H,14,19)(H,17,18)(H,12,13,15).
What are the key properties of 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid?
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 64516940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).