3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one

C9H14N4O — CID 107063438

IUPAC3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCC(C(=O)Cc1nnn(C)n1)C1CC1
InChIInChI=1S/C9H14N4O/c1-6(7-3-4-7)8(14)5-9-10-12-13(2)11-9/h6-7H,3-5H2,1-2H3
InChIKeyZRDKCUZIAFIVMQ-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.37
Rot. Bonds4

About 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one

3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107063438) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107063438
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCC(C(=O)Cc1nnn(C)n1)C1CC1
InChIInChI=1S/C9H14N4O/c1-6(7-3-4-7)8(14)5-9-10-12-13(2)11-9/h6-7H,3-5H2,1-2H3
InChIKeyZRDKCUZIAFIVMQ-UHFFFAOYSA-N
XLogP0.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.37
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
1-Cyclopropyl-2-(2-methyltetrazol-5-yl)ethanone
CID 11378701
2-[(5-Methyltetrazol-2-yl)methyl]cyclohexan-1-one
CID 59088662
2-Cyclopropyl-3-(2-methyltetrazol-5-yl)propanal
CID 175249609
4-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044506
3-[(2-Methyltetrazol-5-yl)methyl]pentan-2-one
CID 107044510
2-[(2-Methyltetrazol-5-yl)methyl]cyclopentan-1-one
CID 107044512
2-[(2-Methyltetrazol-5-yl)methyl]cyclohexan-1-one
CID 107044514
4-Methyl-3-[(2-methyltetrazol-5-yl)methyl]pentan-2-one
CID 107044536
1-Cyclopropyl-3-(2-methyltetrazol-5-yl)propan-1-one
CID 107044538
2-Methyl-1-(2-methyltetrazol-5-yl)pentan-3-one
CID 107044540
5-Methyl-1-(2-methyltetrazol-5-yl)hexan-3-one
CID 107044542

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107063438) is 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one is CC(C(=O)Cc1nnn(C)n1)C1CC1.
What is the InChIKey of 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is ZRDKCUZIAFIVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-6(7-3-4-7)8(14)5-9-10-12-13(2)11-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one?
3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 194.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107063438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).