1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one

C18H19N5O — CID 3228680

IUPAC1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one
SMILESCc1ccc(C(=O)CCCn2nnc(-c3ccncc3)n2)cc1C
InChIInChI=1S/C18H19N5O/c1-13-5-6-16(12-14(13)2)17(24)4-3-11-23-21-18(20-22-23)15-7-9-19-10-8-15/h5-10,12H,3-4,11H2,1-2H3
InChIKeyTTXGFQUHXALBCC-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.02
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one

1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one (PubChem CID 3228680) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one
PubChem CID3228680
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one
SMILESCc1ccc(C(=O)CCCn2nnc(-c3ccncc3)n2)cc1C
InChIInChI=1S/C18H19N5O/c1-13-5-6-16(12-14(13)2)17(24)4-3-11-23-21-18(20-22-23)15-7-9-19-10-8-15/h5-10,12H,3-4,11H2,1-2H3
InChIKeyTTXGFQUHXALBCC-UHFFFAOYSA-N
XLogP3.02
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one (CID 3228680) is 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one is Cc1ccc(C(=O)CCCn2nnc(-c3ccncc3)n2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one?
The InChIKey is TTXGFQUHXALBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-13-5-6-16(12-14(13)2)17(24)4-3-11-23-21-18(20-22-23)15-7-9-19-10-8-15/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one?
1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one has a molecular weight of 321.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-(5-pyridin-4-yltetrazol-2-yl)butan-1-one is sourced from PubChem (CID 3228680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).