4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one

C14H18N4O — CID 79417789

IUPAC4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one
SMILESCC(=O)C(Cc1nnnn1-c1ccccc1)C(C)C
InChIInChI=1S/C14H18N4O/c1-10(2)13(11(3)19)9-14-15-16-17-18(14)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3
InChIKeyPWRQOXADFHBICT-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.07
Rot. Bonds5

About 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one

4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one (PubChem CID 79417789) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one
PubChem CID79417789
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one
SMILESCC(=O)C(Cc1nnnn1-c1ccccc1)C(C)C
InChIInChI=1S/C14H18N4O/c1-10(2)13(11(3)19)9-14-15-16-17-18(14)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3
InChIKeyPWRQOXADFHBICT-UHFFFAOYSA-N
XLogP2.07
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1-phenyltetrazol-5-yl)propanoic acid
CID 75365740
5-(2-bromopropyl)-1-phenyltetrazole
CID 63203207
2-[(1-phenyltetrazol-5-yl)methylamino]propanoic acid
CID 43467064
N-(3-methylbutan-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 43049377
1-[methyl-[(1-phenyltetrazol-5-yl)methyl]amino]propan-2-ol
CID 55061276
4-[methyl-[(1-phenyltetrazol-5-yl)methyl]amino]butan-2-ol
CID 115665700
5-(2-bromobutyl)-1-phenyltetrazole
CID 63203792
2-methyl-3-(1-phenyltetrazol-5-yl)-N-propan-2-ylpropan-1-amine
CID 62530476
3-methyl-1-(1-phenyltetrazol-5-yl)-N-propylbutan-2-amine
CID 63202229
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208288
N-methyl-1-phenyl-2-(1-phenyltetrazol-5-yl)ethanamine
CID 63199473

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one?
The IUPAC name of 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one (CID 79417789) is 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one is CC(=O)C(Cc1nnnn1-c1ccccc1)C(C)C.
What is the InChIKey of 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one?
The InChIKey is PWRQOXADFHBICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10(2)13(11(3)19)9-14-15-16-17-18(14)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3.
What are the key properties of 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one?
4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one has a molecular weight of 258.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one is sourced from PubChem (CID 79417789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).