6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid

C12H21N5O3 — CID 80688771

IUPAC6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
SMILESCn1cnc(CCNC(=O)NCCCCCC(=O)O)n1
InChIInChI=1S/C12H21N5O3/c1-17-9-15-10(16-17)6-8-14-12(20)13-7-4-2-3-5-11(18)19/h9H,2-8H2,1H3,(H,18,19)(H2,13,14,20)
InChIKeyVIMAWCXZRUUTOV-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.30
Rot. Bonds9

About 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid

6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid (PubChem CID 80688771) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
PubChem CID80688771
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
SMILESCn1cnc(CCNC(=O)NCCCCCC(=O)O)n1
InChIInChI=1S/C12H21N5O3/c1-17-9-15-10(16-17)6-8-14-12(20)13-7-4-2-3-5-11(18)19/h9H,2-8H2,1H3,(H,18,19)(H2,13,14,20)
InChIKeyVIMAWCXZRUUTOV-UHFFFAOYSA-N
XLogP0.30
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 82012877
3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 80689723
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 80689159
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682330
6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid
CID 108812931
5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]furan-2-carboxylic acid
CID 80684896
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
6-[2-(4-fluorophenyl)ethylcarbamoylamino]hexanoic acid
CID 61182399
3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid
CID 116537348

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid (CID 80688771) is 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid is Cn1cnc(CCNC(=O)NCCCCCC(=O)O)n1.
What is the InChIKey of 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid?
The InChIKey is VIMAWCXZRUUTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-17-9-15-10(16-17)6-8-14-12(20)13-7-4-2-3-5-11(18)19/h9H,2-8H2,1H3,(H,18,19)(H2,13,14,20).
What are the key properties of 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid?
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 80688771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).