4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid

C18H23N5O3 — CID 122000917

IUPAC4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid
SMILESC[C@@H](NC(=O)NCc1ccc(C(=O)O)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C18H23N5O3/c1-12(16-22-21-15-5-3-2-4-10-23(15)16)20-18(26)19-11-13-6-8-14(9-7-13)17(24)25/h6-9,12H,2-5,10-11H2,1H3,(H,24,25)(H2,19,20,26)/t12-/m1/s1
InChIKeyJGWGVGOOVVBNLX-GFCCVEGCSA-N
MW357.41 g/mol
LogP2.26
Rot. Bonds5

About 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid

4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122000917) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid
PubChem CID122000917
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid
SMILESC[C@@H](NC(=O)NCc1ccc(C(=O)O)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C18H23N5O3/c1-12(16-22-21-15-5-3-2-4-10-23(15)16)20-18(26)19-11-13-6-8-14(9-7-13)17(24)25/h6-9,12H,2-5,10-11H2,1H3,(H,24,25)(H2,19,20,26)/t12-/m1/s1
InChIKeyJGWGVGOOVVBNLX-GFCCVEGCSA-N
XLogP2.26
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

1-[(6-propoxy-3-pyridinyl)methyl]-3-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 126776837
4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122003798
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
4-oxo-4-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]butanoic acid
CID 60941044
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]propanamide
CID 97089766
2-(2-chlorophenyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 37172997
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(1-thiophen-2-ylethyl)urea
CID 51077775
4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 43698122
4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 122016621
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)acetamide
CID 43698146
3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 37168940

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid (CID 122000917) is 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid is C[C@@H](NC(=O)NCc1ccc(C(=O)O)cc1)c1nnc2n1CCCCC2.
What is the InChIKey of 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is JGWGVGOOVVBNLX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12(16-22-21-15-5-3-2-4-10-23(15)16)20-18(26)19-11-13-6-8-14(9-7-13)17(24)25/h6-9,12H,2-5,10-11H2,1H3,(H,24,25)(H2,19,20,26)/t12-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid?
4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122000917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).