2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid

C10H16N6O3 — CID 62823045

IUPAC2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESNc1n[nH]c(C(=O)N2CCCN(CC(=O)O)CC2)n1
InChIInChI=1S/C10H16N6O3/c11-10-12-8(13-14-10)9(19)16-3-1-2-15(4-5-16)6-7(17)18/h1-6H2,(H,17,18)(H3,11,12,13,14)
InChIKeyGDFUVZHOMJYZPE-UHFFFAOYSA-N
MW268.28 g/mol
LogP-1.38
Rot. Bonds3

About 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823045) has the molecular formula C10H16N6O3 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823045
Molecular FormulaC10H16N6O3
Molecular Weight268.28 g/mol
Exact Mass268.13
IUPAC Name2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESNc1n[nH]c(C(=O)N2CCCN(CC(=O)O)CC2)n1
InChIInChI=1S/C10H16N6O3/c11-10-12-8(13-14-10)9(19)16-3-1-2-15(4-5-16)6-7(17)18/h1-6H2,(H,17,18)(H3,11,12,13,14)
InChIKeyGDFUVZHOMJYZPE-UHFFFAOYSA-N
XLogP-1.38
TPSA128.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 62794359
(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
CID 62807162
1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 55114953
(3-amino-1H-1,2,4-triazol-5-yl)-pyrrolidin-1-ylmethanone;ethane
CID 144535044
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 62808586
2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823385
(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone
CID 114237048
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
3-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-2-yl]propanoic acid
CID 62792156
2-[4-(2-amino-1,3-thiazole-4-carbonyl)piperazin-1-yl]acetic acid
CID 62787048
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62823045) is 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid is Nc1n[nH]c(C(=O)N2CCCN(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GDFUVZHOMJYZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O3/c11-10-12-8(13-14-10)9(19)16-3-1-2-15(4-5-16)6-7(17)18/h1-6H2,(H,17,18)(H3,11,12,13,14).
What are the key properties of 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 268.28 g/mol, XLogP of -1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).