3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one

C15H19N5OS — CID 42894818

IUPAC3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one
SMILESCc1cccc(C)c1-n1nnnc1SC1CCCCNC1=O
InChIInChI=1S/C15H19N5OS/c1-10-6-5-7-11(2)13(10)20-15(17-18-19-20)22-12-8-3-4-9-16-14(12)21/h5-7,12H,3-4,8-9H2,1-2H3,(H,16,21)
InChIKeyDDPBBZPYIZUHMQ-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.04
Rot. Bonds3

About 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one (PubChem CID 42894818) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one
PubChem CID42894818
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one
SMILESCc1cccc(C)c1-n1nnnc1SC1CCCCNC1=O
InChIInChI=1S/C15H19N5OS/c1-10-6-5-7-11(2)13(10)20-15(17-18-19-20)22-12-8-3-4-9-16-14(12)21/h5-7,12H,3-4,8-9H2,1-2H3,(H,16,21)
InChIKeyDDPBBZPYIZUHMQ-UHFFFAOYSA-N
XLogP2.04
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one (CID 42894818) is 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one is Cc1cccc(C)c1-n1nnnc1SC1CCCCNC1=O.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one?
The InChIKey is DDPBBZPYIZUHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-10-6-5-7-11(2)13(10)20-15(17-18-19-20)22-12-8-3-4-9-16-14(12)21/h5-7,12H,3-4,8-9H2,1-2H3,(H,16,21).
What are the key properties of 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one?
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one has a molecular weight of 317.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one is sourced from PubChem (CID 42894818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).