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

C19H25N5O3 — CID 122003798

IUPAC4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCCCc1nnc2n1CCCCC2)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H25N5O3/c25-18(26)15-9-7-14(8-10-15)13-21-19(27)20-11-4-6-17-23-22-16-5-2-1-3-12-24(16)17/h7-10H,1-6,11-13H2,(H,25,26)(H2,20,21,27)
InChIKeyUTNYBWZVAQEFIQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.13
Rot. Bonds7

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

4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid (PubChem CID 122003798) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
PubChem CID122003798
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCCCc1nnc2n1CCCCC2)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H25N5O3/c25-18(26)15-9-7-14(8-10-15)13-21-19(27)20-11-4-6-17-23-22-16-5-2-1-3-12-24(16)17/h7-10H,1-6,11-13H2,(H,25,26)(H2,20,21,27)
InChIKeyUTNYBWZVAQEFIQ-UHFFFAOYSA-N
XLogP2.13
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.13
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-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110798
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 55589652
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 71934161
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
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421147
4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110797
2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 154736624
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
1-tert-butyl-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
CID 136530008
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 86884578
2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide
CID 119872065

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid (CID 122003798) is 4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid is O=C(NCCCc1nnc2n1CCCCC2)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid?
The InChIKey is UTNYBWZVAQEFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c25-18(26)15-9-7-14(8-10-15)13-21-19(27)20-11-4-6-17-23-22-16-5-2-1-3-12-24(16)17/h7-10H,1-6,11-13H2,(H,25,26)(H2,20,21,27).
What are the key properties of 4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid?
4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122003798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).