4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid

C9H15N5O3 — CID 64525497

IUPAC4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H15N5O3/c1-6(2-3-8(15)16)13-9(17)10-4-7-11-5-12-14-7/h5-6H,2-4H2,1H3,(H,15,16)(H2,10,13,17)(H,11,12,14)
InChIKeyOJOVMUGZYYWEJE-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.14
Rot. Bonds6

About 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid

4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 64525497) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
PubChem CID64525497
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H15N5O3/c1-6(2-3-8(15)16)13-9(17)10-4-7-11-5-12-14-7/h5-6H,2-4H2,1H3,(H,15,16)(H2,10,13,17)(H,11,12,14)
InChIKeyOJOVMUGZYYWEJE-UHFFFAOYSA-N
XLogP-0.14
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
CID 107840195
(2R)-4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 107828062
4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 64525907
(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 113353242
3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid
CID 64524508
6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
CID 60978215
3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid
CID 112739316
2-amino-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982177
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)pentanoic acid
CID 106403252
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81313361
(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid
CID 107316081
2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid
CID 113308788

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid (CID 64525497) is 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid is CC(CCC(=O)O)NC(=O)NCc1ncn[nH]1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is OJOVMUGZYYWEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-6(2-3-8(15)16)13-9(17)10-4-7-11-5-12-14-7/h5-6H,2-4H2,1H3,(H,15,16)(H2,10,13,17)(H,11,12,14).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid?
4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 64525497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).