1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid

C13H16N6O2 — CID 102923005

IUPAC1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2cncnc2)CCCCC1
InChIInChI=1S/C13H16N6O2/c20-12(21)13(4-2-1-3-5-13)8-19-11(16-17-18-19)10-6-14-9-15-7-10/h6-7,9H,1-5,8H2,(H,20,21)
InChIKeyQCNNFTIOIHQIOR-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.17
Rot. Bonds4

About 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid

1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 102923005) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID102923005
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2cncnc2)CCCCC1
InChIInChI=1S/C13H16N6O2/c20-12(21)13(4-2-1-3-5-13)8-19-11(16-17-18-19)10-6-14-9-15-7-10/h6-7,9H,1-5,8H2,(H,20,21)
InChIKeyQCNNFTIOIHQIOR-UHFFFAOYSA-N
XLogP1.17
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 102923004
1-[[5-(furan-3-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437088
1-[[5-(6-methyl-3-pyridinyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447213
1-[[5-(4-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312688
1-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437204
1-[[5-(1-methylpyrazol-4-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312694
1-[[5-(5-methylpyrazin-2-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447137
1-[[5-(3-methylfuran-2-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437087
1-[[5-(2-chlorophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434568
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434677
4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440727
1-[[5-(1-methylimidazol-4-yl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 107976010

Frequently Asked Questions

What is the IUPAC name of 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 102923005) is 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2cncnc2)CCCCC1.
What is the InChIKey of 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QCNNFTIOIHQIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c20-12(21)13(4-2-1-3-5-13)8-19-11(16-17-18-19)10-6-14-9-15-7-10/h6-7,9H,1-5,8H2,(H,20,21).
What are the key properties of 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-pyrimidin-5-yltetrazol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102923005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).