1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid

C13H19N5O3 — CID 114388760

IUPAC1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCCC1)Nc1nccnn1
InChIInChI=1S/C13H19N5O3/c19-10(20)13(5-3-1-2-4-6-13)9-15-12(21)17-11-14-7-8-16-18-11/h7-8H,1-6,9H2,(H,19,20)(H2,14,15,17,18,21)
InChIKeyDCBJLYLDTFEAGJ-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.42
Rot. Bonds4

About 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid

1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 114388760) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
PubChem CID114388760
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCCC1)Nc1nccnn1
InChIInChI=1S/C13H19N5O3/c19-10(20)13(5-3-1-2-4-6-13)9-15-12(21)17-11-14-7-8-16-18-11/h7-8H,1-6,9H2,(H,19,20)(H2,14,15,17,18,21)
InChIKeyDCBJLYLDTFEAGJ-UHFFFAOYSA-N
XLogP1.42
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1,3-thiazol-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309764
1-[(pyridin-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436667
1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436676
1-[(pyridin-2-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436694
1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 83018157
1-[(thiophen-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436981
1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434066
1-[[(1-methylpyrazol-3-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436760
1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436780
1-[(carbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433058
1-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446587
1-[[(6-methoxy-3-pyridinyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433896

Frequently Asked Questions

What is the IUPAC name of 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid (CID 114388760) is 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCCC1)Nc1nccnn1.
What is the InChIKey of 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is DCBJLYLDTFEAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c19-10(20)13(5-3-1-2-4-6-13)9-15-12(21)17-11-14-7-8-16-18-11/h7-8H,1-6,9H2,(H,19,20)(H2,14,15,17,18,21).
What are the key properties of 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114388760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).