3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid

C10H15N5O3 — CID 114388772

IUPAC3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)Nc1nccnn1)C(=O)O
InChIInChI=1S/C10H15N5O3/c1-3-6(2)7(8(16)17)13-10(18)14-9-11-4-5-12-15-9/h4-7H,3H2,1-2H3,(H,16,17)(H2,11,13,14,15,18)
InChIKeyCISVDSAMTBBVGD-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.49
Rot. Bonds5

About 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid

3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid (PubChem CID 114388772) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid
PubChem CID114388772
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)Nc1nccnn1)C(=O)O
InChIInChI=1S/C10H15N5O3/c1-3-6(2)7(8(16)17)13-10(18)14-9-11-4-5-12-15-9/h4-7H,3H2,1-2H3,(H,16,17)(H2,11,13,14,15,18)
InChIKeyCISVDSAMTBBVGD-UHFFFAOYSA-N
XLogP0.49
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[(2-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 79043662
(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589293
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
(2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
CID 104873943
(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209878
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid
CID 114388686
2-(1,2,4-triazin-3-ylcarbamoylamino)acetic acid
CID 114388624
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61185701

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid (CID 114388772) is 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid is CCC(C)C(NC(=O)Nc1nccnn1)C(=O)O.
What is the InChIKey of 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is CISVDSAMTBBVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-3-6(2)7(8(16)17)13-10(18)14-9-11-4-5-12-15-9/h4-7H,3H2,1-2H3,(H,16,17)(H2,11,13,14,15,18).
What are the key properties of 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid?
3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 114388772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).