2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one

C12H20N4O — CID 107044534

IUPAC2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(Cc2nnn(C)n2)C1
InChIInChI=1S/C12H20N4O/c1-8(2)9-4-5-11(17)10(6-9)7-12-13-15-16(3)14-12/h8-10H,4-7H2,1-3H3
InChIKeyCKCKFLKAXBHDTQ-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.39
Rot. Bonds3

About 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one

2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 107044534) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID107044534
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(Cc2nnn(C)n2)C1
InChIInChI=1S/C12H20N4O/c1-8(2)9-4-5-11(17)10(6-9)7-12-13-15-16(3)14-12/h8-10H,4-7H2,1-3H3
InChIKeyCKCKFLKAXBHDTQ-UHFFFAOYSA-N
XLogP1.39
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-Cyclopropyltetrazol-2-yl)methyl]cyclohexan-1-one
CID 128353873
2-(2-Methyltetrazol-5-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 107063267
2-(2-Methyltetrazol-5-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 107063318
1-(4,4-Difluorocyclohexyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063622
2-(2-Methyltetrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 113912001
2-[(5-Methyltetrazol-2-yl)methyl]cyclohexan-1-one
CID 59088662
1-[4-(2H-tetrazol-5-yl)cyclohexyl]propan-1-one
CID 118218378
2-[(2-Methyltetrazol-5-yl)methyl]cyclopentan-1-one
CID 107044512
2-[(2-Methyltetrazol-5-yl)methyl]cyclohexan-1-one
CID 107044514
2-[(2-Methyltetrazol-5-yl)methyl]cycloheptan-1-one
CID 107044521
4-Methyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one
CID 107044523
4-Ethyl-2-[(2-methyltetrazol-5-yl)methyl]cyclohexan-1-one
CID 107044525

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one (CID 107044534) is 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(Cc2nnn(C)n2)C1.
What is the InChIKey of 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is CKCKFLKAXBHDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-8(2)9-4-5-11(17)10(6-9)7-12-13-15-16(3)14-12/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 236.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyltetrazol-5-yl)methyl]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 107044534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).