1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid

C13H21N5O3 — CID 62119059

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
SMILESCn1cnnc1CNC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H21N5O3/c1-18-9-15-17-10(18)8-14-12(21)16-13(11(19)20)6-4-2-3-5-7-13/h9H,2-8H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyMTDBPMBXCWSCGK-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.79
Rot. Bonds4

About 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid

1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid (PubChem CID 62119059) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
PubChem CID62119059
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
SMILESCn1cnnc1CNC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H21N5O3/c1-18-9-15-17-10(18)8-14-12(21)16-13(11(19)20)6-4-2-3-5-7-13/h9H,2-8H2,1H3,(H,19,20)(H2,14,16,21)
InChIKeyMTDBPMBXCWSCGK-UHFFFAOYSA-N
XLogP0.79
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451552
1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
CID 62116987
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 115991294
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 76936040
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 115584088
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019
(2R)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79010182
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 106303831
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63042310
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 94351540
6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-6-oxohexanoic acid
CID 62118865

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid (CID 62119059) is 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid is Cn1cnnc1CNC(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is MTDBPMBXCWSCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-18-9-15-17-10(18)8-14-12(21)16-13(11(19)20)6-4-2-3-5-7-13/h9H,2-8H2,1H3,(H,19,20)(H2,14,16,21).
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid?
1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 62119059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).