2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid

C12H19N5O3 — CID 62824808

IUPAC2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(C(=O)N1CCCN(CC(=O)O)CC1)n1cncn1
InChIInChI=1S/C12H19N5O3/c1-10(17-9-13-8-14-17)12(20)16-4-2-3-15(5-6-16)7-11(18)19/h8-10H,2-7H2,1H3,(H,18,19)
InChIKeyMHPUSPHLNYFNSU-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.54
Rot. Bonds4

About 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824808) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62824808
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(C(=O)N1CCCN(CC(=O)O)CC1)n1cncn1
InChIInChI=1S/C12H19N5O3/c1-10(17-9-13-8-14-17)12(20)16-4-2-3-15(5-6-16)7-11(18)19/h8-10H,2-7H2,1H3,(H,18,19)
InChIKeyMHPUSPHLNYFNSU-UHFFFAOYSA-N
XLogP-0.54
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510
(2R)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044311
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 81482925
1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 48504627
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 56811628
(2S)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94042818
2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 94128284
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid (CID 62824808) is 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid is CC(C(=O)N1CCCN(CC(=O)O)CC1)n1cncn1.
What is the InChIKey of 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is MHPUSPHLNYFNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-10(17-9-13-8-14-17)12(20)16-4-2-3-15(5-6-16)7-11(18)19/h8-10H,2-7H2,1H3,(H,18,19).
What are the key properties of 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 281.32 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).