2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

C12H20N6O3 — CID 62824868

IUPAC2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCn1cnnc1CNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H20N6O3/c1-16-9-14-15-10(16)7-13-12(21)18-4-2-3-17(5-6-18)8-11(19)20/h9H,2-8H2,1H3,(H,13,21)(H,19,20)
InChIKeyWRNFQQQFZGQZTO-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.88
Rot. Bonds4

About 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824868) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62824868
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCn1cnnc1CNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H20N6O3/c1-16-9-14-15-10(16)7-13-12(21)18-4-2-3-17(5-6-18)8-11(19)20/h9H,2-8H2,1H3,(H,13,21)(H,19,20)
InChIKeyWRNFQQQFZGQZTO-UHFFFAOYSA-N
XLogP-0.88
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 115584088
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 62311321
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435
4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 115584087
2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62822735
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823597
4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 97089842

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62824868) is 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is Cn1cnnc1CNC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is WRNFQQQFZGQZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-16-9-14-15-10(16)7-13-12(21)18-4-2-3-17(5-6-18)8-11(19)20/h9H,2-8H2,1H3,(H,13,21)(H,19,20).
What are the key properties of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).